
 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 12:36:44 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=    -388.7877538     RMS force=    0.9570138384E-06
 OPTIM> Final energy  =    -381.1071125     RMS force=    0.9892965902E-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=     97309.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.00     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0509 Dev= 2.90% S= 55.76 time= 7.42
 Following    2 images are candidates for TS:    2   10  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=  11.35

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     995 steps. Energy=    -388.2900369       time=       2.53
 Minus side of path:                    1007 steps. Energy=    -389.1847253       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2900369  2.2656         -386.0244013  3.1603         -389.1847253  14.227  11.595   3.598  40.300
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1024 steps. Energy=    -381.3226583       time=       2.42
 Minus side of path:                    1084 steps. Energy=    -385.7848306       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3226583  2.3952         -378.9274267  6.8574         -385.7848306  37.532  34.240   1.735  83.594
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     25056.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     5     6       29.24     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0261 Dev= 0.04% S= 3.57 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.13

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     961 steps. Energy=    -381.1604994       time=       2.47
 Minus side of path:                    1006 steps. Energy=    -381.2537041       time=       3.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1604994 0.16828E-01     -381.1436711 0.11003         -381.2537041   1.036   1.033  39.662   3.656
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 6_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3197 Dev= 1.39% S= 32.64 time= 2.87
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         84
 Converged to TS (number of iterations):         72
 DNEB run yielded 2 true transition state(s) time=  15.16

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1806 steps. Energy=    -397.5213862       time=      10.28
 Minus side of path:                    1033 steps. Energy=    -385.2637368       time=       3.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5213862  12.836         -384.6856012 0.57814         -385.2637368  62.257  47.212   1.905  76.113
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1172 steps. Energy=    -384.7638909       time=       4.30
 Minus side of path:                    1007 steps. Energy=    -384.6723876       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  1.7243         -383.0395543  1.6328         -384.6723876  37.416  33.785   2.178  66.571
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     14363.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     5     6       17.66    12    11        5.20    10    10       20.51     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 5_U using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.0163 Dev= 3.47% S= 4.02 time= 2.56
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.22

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     969 steps. Energy=    -381.1071125       time=       3.68
 Minus side of path:                    1012 steps. Energy=    -381.2003065       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1071125 0.16836E-01     -381.0902763 0.11003         -381.2003065   1.037   1.034  39.542   3.667
        Known (#2)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 6_U and 12_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1570 Dev= 0.31% S= 19.30 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1001 steps. Energy=    -384.6723876       time=       2.98
 Minus side of path:                    1172 steps. Energy=    -384.7638909       time=       4.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6723876  1.6019         -383.0704396  1.6935         -384.7638909  36.928  33.781   2.175  66.654
        Known (#12)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8432 Dev= 0.55% S= 5.68 time= 0.17
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   7.85

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     990 steps. Energy=    -384.7638909       time=       2.53
 Minus side of path:                    1189 steps. Energy=    -385.5381544       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909 0.27044E-01     -384.7368472 0.80131         -385.5381544  32.060  31.178   2.202  65.846
        Known (#11)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 10_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0621 Dev= 0.23% S= 21.18 time= 1.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   9.88
 isnewts> transition state is the same as number        1 energy=     -386.0244012536
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1029 steps. Energy=    -388.2900369       time=       3.34
 Minus side of path:                    1000 steps. Energy=    -389.1847253       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2900369  2.2656         -386.0244013  3.1603         -389.1847253  14.227  11.595   3.595  40.331
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     20277.    
 decide> The unconnected minima in the chain and their distances are:
    13        3.27     5     6       17.66    12    11       20.98     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4685 Dev= 0.05% S= 3.28 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.00

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1003 steps. Energy=    -381.2537041       time=       2.29
 Minus side of path:                    1001 steps. Energy=    -381.2003065       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.459
        Known (#8)                                              Known (#13)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 6_U and 12_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0193 Dev= 6.53% S= 28.48 time= 22.40
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=   8.25
 isnewts> transition state is the same as number        5 energy=     -383.0395542954
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1215 steps. Energy=    -384.7638909       time=       3.50
 Minus side of path:                    1021 steps. Energy=    -385.8338989       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  2.6360         -382.1278952  3.7060         -385.8338989  29.337  28.739   2.391  60.654
        Known (#11)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1171 steps. Energy=    -384.7638909       time=       3.06
 Minus side of path:                    1032 steps. Energy=    -384.6723876       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909  1.7243         -383.0395543  1.6328         -384.6723876  37.417  33.787   2.180  66.520
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 11_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0800 Dev= 0.43% S= 22.13 time= 1.53
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.06

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1035 steps. Energy=    -384.7638909       time=       2.42
 Minus side of path:                    1816 steps. Energy=    -397.0054259       time=       9.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7638909 0.53564         -384.2282466  12.777         -397.0054259  62.882  46.895   1.920  75.522
        Known (#11)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     17477.    
 decide> The unconnected minima in the chain and their distances are:
    13        3.27     5     6        1.51    15    16        5.26     9    10       20.51     1 
 

 tryconnect> 245-iteration DNEB run for minima 5_U and 13_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0141 Dev= 1.29% S= 3.48 time= 1.96
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.41
 isnewts> transition state is the same as number       10 energy=     -381.1972191804
 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:                    1006 steps. Energy=    -381.2537041       time=       2.50
 Minus side of path:                    1002 steps. Energy=    -381.2003065       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.466
        Known (#8)                                              Known (#13)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0362 Dev= 0.10% S= 1.52 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   4.87

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     972 steps. Energy=    -385.8338989       time=       2.91
 Minus side of path:                     964 steps. Energy=    -385.7848306       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8338989 0.78591E-01     -385.7553083 0.29522E-01     -385.7848306   1.545   1.515   9.851  14.719
        Known (#15)                                             Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8391 Dev= 0.33% S= 5.74 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   9.19

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1002 steps. Energy=    -397.0054259       time=       2.59
 Minus side of path:                     930 steps. Energy=    -395.2111210       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.0054259  4.9944         -392.0110240  3.2001         -395.2111210  30.649  28.191  12.572  11.534
        Known (#16)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 10_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0254 Dev= 6.01% S= 25.12 time= 23.02
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   4.92
 isnewts> transition state is the same as number        4 energy=     -384.6856012193
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1026 steps. Energy=    -385.2637368       time=       2.61
 Minus side of path:                    1817 steps. Energy=    -397.5213862       time=      11.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2637368 0.57814         -384.6856012  12.836         -397.5213862  62.148  47.047   1.897  76.445
        Known (#10)                                             Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     17673.    
 decide> The unconnected minima in the chain and their distances are:
    13        3.27     5    12       26.00     1 
 

 tryconnect> 490-iteration DNEB run for minima 5_U and 13_F using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 490 RMS= 0.0110 Dev= 4.66% S= 4.03 time= 7.97
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   6.92
 isnewts> transition state is the same as number       10 energy=     -381.1972191780
 tryconnect> Will not repeat search for TS      2 same as TS     10

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     944 steps. Energy=    -381.3226583       time=       3.19
 Minus side of path:                    1010 steps. Energy=    -381.2537041       time=       3.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3226583 0.87218E-01     -381.2354402 0.18264E-01     -381.2537041   5.134   5.096   1.787  81.120
        Known (#5)                                              Known (#8)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 12_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2796 Dev= 1.60% S= 29.86 time= 2.17
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         89
 DNEB run yielded 2 true transition state(s) time=  13.28

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     926 steps. Energy=    -388.4225296       time=       2.14
 Minus side of path:                     946 steps. Energy=    -388.5474093       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296 0.32490         -388.0976334 0.44978         -388.5474093   6.000   5.737   2.587  56.051
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     981 steps. Energy=    -384.6723876       time=       2.18
 Minus side of path:                    1046 steps. Energy=    -388.7229229       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6723876 0.53980E-01     -384.6184072  4.1045         -388.7229229  13.235  12.879   4.520  32.078
        Known (#12)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     10632.    
 decide> The unconnected minima in the chain and their distances are:
    20       21.95    19    18        3.71     1 
 

 tryconnect> 210-iteration DNEB run for minima 19_U and 20_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1904 Dev= 0.54% S= 24.50 time= 1.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.71

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     997 steps. Energy=    -389.3543979       time=       3.04
 Minus side of path:                    1017 steps. Energy=    -388.7229229       time=       3.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3543979  3.1853         -386.1690833  2.5538         -388.7229229   5.720   4.911  17.311   8.376
        *NEW* (Placed in 21)                                    Known (#20)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0310 Dev= 0.03% S= 3.72 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.39

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     909 steps. Energy=    -388.4225296       time=       2.18
 Minus side of path:                     941 steps. Energy=    -388.7877538       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296 0.12012E-01     -388.4105178 0.37724         -388.7877538   3.828   3.715   3.703  39.153
        Known (#18)                                             Known (#1)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     9058.0    
 decide> The unconnected minima in the chain and their distances are:
    21       20.85    18 
 

 tryconnect> 210-iteration DNEB run for minima 18_S and 21_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2022 Dev= 0.71% S= 22.95 time= 1.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.54
 isnewts> transition state is the same as number       19 energy=     -388.0976334196
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     961 steps. Energy=    -388.4225296       time=       2.29
 Minus side of path:                     956 steps. Energy=    -388.5474093       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296 0.32490         -388.0976334 0.44978         -388.5474093   6.000   5.737   2.587  56.052
        Known (#18)                                             Known (#19)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     9520.4    
 decide> The unconnected minima in the chain and their distances are:
    21       21.19    19 
 

 tryconnect> 210-iteration DNEB run for minima 19_S and 21_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4790 Dev= 0.56% S= 23.34 time= 1.59
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.46
 isnewts> transition state is the same as number       19 energy=     -388.0976334195
 tryconnect> Will not repeat search for TS      1 same as TS     19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     10450.    
 decide> The unconnected minima in the chain and their distances are:
    21       21.86     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 21_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1336 Dev= 0.96% S= 23.93 time= 1.61
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        189
 DNEB run yielded 1 true transition state(s) time=  18.64
 isnewts> transition state is the same as number       22 energy=     -388.4105178046
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     955 steps. Energy=    -388.7877538       time=       2.55
 Minus side of path:                     918 steps. Energy=    -388.4225296       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7877538 0.37724         -388.4105178 0.12012E-01     -388.4225296   3.828   3.715   3.702  39.173
        Known (#1)                                              Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     10797.    
 decide> The unconnected minima in the chain and their distances are:
    20       22.10    18 
 

 tryconnect> 210-iteration DNEB run for minima 18_S and 20_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1632 Dev= 1.26% S= 25.05 time= 1.62
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.64

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1002 steps. Energy=    -388.7229229       time=       2.56
 Minus side of path:                     948 steps. Energy=    -385.8994643       time=       3.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7229229  3.4998         -385.2230855 0.67638         -385.8994643  16.028  15.175   5.379  26.955
        Known (#20)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 22 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1890.8    
 decide> The unconnected minima in the chain and their distances are:
    22       12.37    18 
 

 tryconnect> 105-iteration DNEB run for minima 18_S and 22_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5325 Dev= 0.41% S= 12.92 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     923 steps. Energy=    -388.4225296       time=       2.48
 Minus side of path:                     957 steps. Energy=    -387.9983875       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296  3.0315         -385.3910618  2.6073         -387.9983875   6.193   5.407  37.653   3.851
        Known (#18)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 23 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1218.6    
 decide> The unconnected minima in the chain and their distances are:
    22       10.68    23 
 

 tryconnect> 105-iteration DNEB run for minima 22_F and 23_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3016 Dev= 0.30% S= 10.90 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.08

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     945 steps. Energy=    -387.9983875       time=       2.08
 Minus side of path:                     931 steps. Energy=    -385.8994643       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9983875  4.0208         -383.9775785  1.9219         -385.8994643  11.400  10.681   2.781  52.139
        Known (#23)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  22     -388.7877538 0.37724        -388.4105178 0.12012E-01    -388.4225296   3.828   3.715   3.703  39.153
  26     -388.4225296  3.0315        -385.3910618  2.6073        -387.9983875   6.193   5.407  37.653   3.851
  27     -387.9983875  4.0208        -383.9775785  1.9219        -385.8994643  11.400  10.681   2.781  52.139
  25     -385.8994643 0.67638        -385.2230855  3.4998        -388.7229229  16.028  15.175   5.379  26.955
  20     -388.7229229  4.1045        -384.6184072 0.53980E-01    -384.6723876  13.235  12.879   4.520  32.078
   5     -384.6723876  1.6328        -383.0395543  1.7243        -384.7638909  37.416  33.785   2.178  66.571
  11     -384.7638909  2.6360        -382.1278952  3.7060        -385.8338989  29.337  28.739   2.391  60.654
  15     -385.8338989 0.78591E-01    -385.7553083 0.29522E-01    -385.7848306   1.545   1.515   9.851  14.719
   2     -385.7848306  6.8574        -378.9274267  2.3952        -381.3226583  37.532  34.240   1.735  83.594
  18     -381.3226583 0.87218E-01    -381.2354402 0.18264E-01    -381.2537041   5.134   5.096   1.787  81.120
  10     -381.2537041 0.56485E-01    -381.1972192 0.30873E-02    -381.2003065   2.379   2.365   2.359  61.459
   6     -381.2003065 0.11003        -381.0902763 0.16836E-01    -381.1071125   1.037   1.034  39.542   3.667

 Number of TS in the path       =     12
 Number of cycles               =     13

 Elapsed time=                               427.79
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            155841 time=         186.46 %= 43.6
 OPTIM> # of energy+gradient+Hessian calls=      1422 time=           6.78 %=  1.6
