
 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)@comp23.ch.
                 Created on  5/28/12 at 12:36:39 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=    -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= 0.0381 Dev= 4.42% S= 83.64 time= 18.79
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  11.27

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     978 steps. Energy=    -393.4135600       time=       3.99
 Minus side of path:                     937 steps. Energy=    -392.5508536       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4135600  1.0159         -392.3976691 0.15318         -392.5508536   4.923   4.540   4.388  33.047
        *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=    0.36918E+06
 decide> The unconnected minima in the chain and their distances are:
     2        1.06     3     4       71.74     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9646 Dev= 0.24% S= 1.08 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        213
 DNEB run yielded 1 true transition state(s) time=  28.98

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     927 steps. Energy=    -391.4996714       time=       2.25
 Minus side of path:                    1016 steps. Energy=    -393.5152156       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4996714 0.74547         -390.7541991  2.7610         -393.5152156  29.374  28.218   5.313  27.292
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 735-iteration DNEB run for minima 1_S and 4_U using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1070028109    
 Double-ended search iterations= 735 RMS= 0.1337 Dev= 3.39% S= 84.21 time= 18.51
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        188
 DNEB run yielded 1 true transition state(s) time=  14.34

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1029 steps. Energy=    -395.0841347       time=       3.06
 Minus side of path:                    1050 steps. Energy=    -392.6501930       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0841347  6.7811         -388.3030045  4.3472         -392.6501930  28.494  23.733   2.832  51.206
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=    0.36997E+06
 decide> The unconnected minima in the chain and their distances are:
     2        1.06     3     4        1.03     7     7       71.79     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0245 Dev= 0.35% S= 1.07 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.50

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     953 steps. Energy=    -393.4135600       time=       2.73
 Minus side of path:                     973 steps. Energy=    -393.5152156       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4135600 0.13836E-01     -393.3997237 0.11549         -393.5152156   1.060   1.057  39.168   3.702
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0171 Dev= 0.18% S= 1.04 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     926 steps. Energy=    -392.6501930       time=       2.41
 Minus side of path:                     892 steps. Energy=    -392.5508536       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6501930 0.11375         -392.5364437 0.14410E-01     -392.5508536   1.033   1.030  39.394   3.681
        Known (#7)                                              Known (#4)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 735-iteration DNEB run for minima 1_S and 7_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 735 RMS= 0.0714 Dev= 3.92% S= 83.75 time= 18.36
 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=  18.93
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.37937E+06
 decide> The unconnected minima in the chain and their distances are:
     3       72.39     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 3_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 735 RMS= 0.0719 Dev= 4.02% S= 85.79 time= 18.52
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.49
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.60184E+06
 decide> The unconnected minima in the chain and their distances are:
     6       84.43     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0993 Dev= 5.97% S= 99.95 time= 22.70
 Following    2 images are candidates for TS:   11   22  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=  19.97
 isnewts> transition state is the same as number        3 energy=     -388.3030044961
 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:                    1046 steps. Energy=    -392.6501930       time=       2.57
 Minus side of path:                    1008 steps. Energy=    -395.0841347       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6501930  4.3472         -388.3030045  6.7811         -395.0841347  28.485  23.725   2.836  51.126
        Known (#7)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.61367E+06
 decide> The unconnected minima in the chain and their distances are:
     5       84.98     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.3503 Dev= 5.20% S= 100.65 time= 22.19
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        180
 DNEB run yielded 1 true transition state(s) time=  16.58

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1190 steps. Energy=    -382.3283106       time=       3.04
 Minus side of path:                    1438 steps. Energy=    -385.0473946       time=       4.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3283106  4.4515         -377.8768240  7.1706         -385.0473946  61.516  58.555   1.766  82.086
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     58271.    
 decide> The unconnected minima in the chain and their distances are:
     7       38.03     8     9       14.87     1 
 

 tryconnect> 385-iteration DNEB run for minima 7_F and 8_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0634 Dev= 4.29% S= 46.11 time= 5.39
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1323 steps. Energy=    -387.2712133       time=       3.88
 Minus side of path:                     968 steps. Energy=    -381.8462331       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  5.4564         -381.8148349 0.31398E-01     -381.8462331  15.633  14.598   2.102  68.967
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 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      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1112 Dev= 0.94% S= 15.33 time= 0.61
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1034 steps. Energy=    -380.1934631       time=       2.26
 Minus side of path:                    1033 steps. Energy=    -385.0473946       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631 0.61441         -379.5790581  5.4683         -385.0473946  19.229  14.886   3.397  42.687
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     17633.    
 decide> The unconnected minima in the chain and their distances are:
     7       24.08    10    11       15.43     8 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 10_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 2.3271 Dev= 1.83% S= 25.71 time= 2.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   6.46

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1482 steps. Energy=    -390.2546329       time=       4.88
 Minus side of path:                     944 steps. Energy=    -387.2712133       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  3.0461         -387.2085347 0.62679E-01     -387.2712133  41.862  41.062   2.261  64.119
        *NEW* (Placed in 12)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 8_S and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1410 Dev= 0.65% S= 16.32 time= 0.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     965 steps. Energy=    -381.8462331       time=       2.18
 Minus side of path:                     972 steps. Energy=    -382.3259347       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8462331 0.10465         -381.7415795 0.58436         -382.3259347  15.421  15.283   1.617  89.673
        Known (#11)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     14138.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.18    10    13        1.48     8 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 10_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0881 Dev= 1.50% S= 25.38 time= 2.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=   7.85
 isnewts> transition state is the same as number       10 energy=     -387.2085347169
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     946 steps. Energy=    -387.2712133       time=       2.17
 Minus side of path:                    1461 steps. Energy=    -390.2546329       time=       4.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133 0.62679E-01     -387.2085347  3.0461         -390.2546329  41.848  41.048   2.265  64.025
        Known (#10)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0100 Dev= 0.02% S= 1.48 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.87

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     970 steps. Energy=    -382.3283106       time=       2.16
 Minus side of path:                     967 steps. Energy=    -382.3259347       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3283106 0.37068E-01     -382.2912421 0.34693E-01     -382.3259347   1.482   1.477   4.837  29.979
        Known (#8)                                              Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     14339.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29    10 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 10_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2976 Dev= 1.61% S= 25.57 time= 2.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   5.78
 isnewts> transition state is the same as number       10 energy=     -387.2085347170
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     14546.    
 decide> The unconnected minima in the chain and their distances are:
     3       24.41    10 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 10_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0631 Dev= 1.37% S= 25.37 time= 2.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   6.58
 isnewts> transition state is the same as number       10 energy=     -387.2085347170
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     20370.    
 decide> The unconnected minima in the chain and their distances are:
     5       27.31    12 
 

 tryconnect> 280-iteration DNEB run for minima 5_F and 12_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0690 Dev= 1.47% S= 29.85 time= 3.14
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   8.29

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     967 steps. Energy=    -390.2546329       time=       2.47
 Minus side of path:                     978 steps. Energy=    -390.4373732       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  1.0734         -389.1812085  1.2562         -390.4373732  13.366  12.995   3.426  42.326
        Known (#12)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     10585.    
 decide> The unconnected minima in the chain and their distances are:
     5       21.96    14 
 

 tryconnect> 210-iteration DNEB run for minima 5_F and 14_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1692 Dev= 0.78% S= 22.96 time= 1.78
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  13.51

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1027 steps. Energy=    -391.8218265       time=       3.67
 Minus side of path:                     935 steps. Energy=    -390.1674188       time=       3.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8218265  2.7701         -389.0517353  1.1157         -390.1674188  25.709  24.308   4.086  35.483
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     16962.    
 decide> The unconnected minima in the chain and their distances are:
     5       22.07    16    16       18.38    14 
 

 tryconnect> 210-iteration DNEB run for minima 5_F and 16_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0491 Dev= 0.06% S= 22.32 time= 1.84
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     974 steps. Energy=    -391.5365089       time=       2.86
 Minus side of path:                     872 steps. Energy=    -390.1674188       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5365089  2.0336         -389.5028606 0.66456         -390.1674188  18.052  16.860   3.069  47.243
        *NEW* (Placed in 17)                                    Known (#16)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 14_S and 16_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1639 Dev= 0.23% S= 18.92 time= 1.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   8.63

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     921 steps. Energy=    -391.8418688       time=       3.15
 Minus side of path:                     966 steps. Energy=    -390.1194853       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8418688  2.9189         -388.9230134  1.1965         -390.1194853  20.724  18.345   3.220  45.027
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     5165.6    
 decide> The unconnected minima in the chain and their distances are:
     5       11.44    17    16        3.26    19    18       15.37    12 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0586 Dev= 0.05% S= 11.56 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.63

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     957 steps. Energy=    -391.5365089       time=       2.29
 Minus side of path:                     956 steps. Energy=    -391.4996714       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5365089  1.3871         -390.1493620  1.3503         -391.4996714  12.344  11.440   3.077  47.129
        Known (#17)                                             Known (#5)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 16_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0319 Dev= 0.01% S= 3.28 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.71

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     790 steps. Energy=    -390.1194853       time=       1.75
 Minus side of path:                     886 steps. Energy=    -390.1674188       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1194853 0.71210E-03     -390.1187732 0.48646E-01     -390.1674188   3.286   3.265  13.007  11.148
        Known (#19)                                             Known (#16)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 12_S and 18_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0924 Dev= 0.10% S= 15.65 time= 0.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.91

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     979 steps. Energy=    -390.4070846       time=       2.34
 Minus side of path:                     939 steps. Energy=    -390.2546329       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4070846  1.2075         -389.1995764  1.0551         -390.2546329  13.163  12.839   3.463  41.876
        *NEW* (Placed in 20)                                    Known (#12)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     4142.2    
 decide> The unconnected minima in the chain and their distances are:
    18       16.06    20 
 

 tryconnect> 140-iteration DNEB run for minima 18_F and 20_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3793 Dev= 0.05% S= 16.15 time= 0.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1079 steps. Energy=    -391.8418688       time=       2.83
 Minus side of path:                     878 steps. Energy=    -390.4070846       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8418688  1.5017         -390.3402178 0.66867E-01     -390.4070846  16.861  16.067   2.718  53.357
        Known (#18)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -380.1934631 0.61441        -379.5790581  5.4683        -385.0473946  19.229  14.886   3.397  42.687
   7     -385.0473946  7.1706        -377.8768240  4.4515        -382.3283106  61.516  58.555   1.766  82.086
  13     -382.3283106 0.37068E-01    -382.2912421 0.34693E-01    -382.3259347   1.482   1.477   4.837  29.979
  11     -382.3259347 0.58436        -381.7415795 0.10465        -381.8462331  15.421  15.283   1.617  89.673
   8     -381.8462331 0.31398E-01    -381.8148349  5.4564        -387.2712133  15.633  14.598   2.102  68.967
  10     -387.2712133 0.62679E-01    -387.2085347  3.0461        -390.2546329  41.862  41.062   2.261  64.119
  20     -390.2546329  1.0551        -389.1995764  1.2075        -390.4070846  13.163  12.839   3.463  41.876
  21     -390.4070846 0.66867E-01    -390.3402178  1.5017        -391.8418688  16.861  16.067   2.718  53.357
  17     -391.8418688  2.9189        -388.9230134  1.1965        -390.1194853  20.724  18.345   3.220  45.027
  19     -390.1194853 0.71210E-03    -390.1187732 0.48646E-01    -390.1674188   3.286   3.265  13.007  11.148
  16     -390.1674188 0.66456        -389.5028606  2.0336        -391.5365089  18.052  16.860   3.069  47.243
  18     -391.5365089  1.3871        -390.1493620  1.3503        -391.4996714  12.344  11.440   3.077  47.129
   2     -391.4996714 0.74547        -390.7541991  2.7610        -393.5152156  29.374  28.218   5.313  27.292

 Number of TS in the path       =     13
 Number of cycles               =     16

 Elapsed time=                               481.58
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            192379 time=         234.92 %= 48.8
 OPTIM> # of energy+gradient+Hessian calls=      2398 time=          10.17 %=  2.1
