
 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)@comp31.ch.
                 Created on  5/28/12 at 12:31:35 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -384.7510814     RMS force=    0.9752249555E-06
 OPTIM> Final energy  =    -384.2669700     RMS force=    0.9922251644E-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=     23009.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.8540 Dev= 1.38% S= 35.10 time= 2.87
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     970 steps. Energy=    -379.2425411       time=       2.32
 Minus side of path:                    1018 steps. Energy=    -379.2032097       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.68380         -378.5587362 0.64447         -379.2032097   8.894   8.858   4.173  34.751
        *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=     16897.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     4     3       21.13     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0558 Dev= 0.30% S= 20.16 time= 1.14
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   6.51

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     991 steps. Energy=    -379.2032097       time=       2.29
 Minus side of path:                    1358 steps. Energy=    -391.8529909       time=       4.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.496  40.088   1.865  77.732
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0977 Dev= 0.35% S= 22.95 time= 1.62
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  10.42

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1185 steps. Energy=    -387.3417727       time=       3.18
 Minus side of path:                     967 steps. Energy=    -379.8648387       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  7.4989         -379.8428231 0.22016E-01     -379.8648387  20.013  18.895   3.770  38.457
        *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      3 steps with      2 missing connections, weight=     20969.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     3     4       23.21     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 3_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0830 Dev= 1.16% S= 21.63 time= 1.64
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.61
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     996 steps. Energy=    -379.2425411       time=       2.95
 Minus side of path:                    1016 steps. Energy=    -379.2032097       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.68380         -378.5587362 0.64447         -379.2032097   8.894   8.858   4.173  34.746
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0924 Dev= 0.53% S= 25.19 time= 1.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=  12.22

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     923 steps. Energy=    -380.4338757       time=       2.84
 Minus side of path:                     919 steps. Energy=    -380.3832251       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.467  22.421
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     33793.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.54     4     3       21.13     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.0761 Dev= 4.75% S= 24.20 time= 24.06
 Following    1 images are candidates for TS:   21  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.71

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0317 Dev= 5.11% S= 34.12 time= 24.08
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   8.78

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1014 steps. Energy=    -380.3832251       time=       2.41
 Minus side of path:                     954 steps. Energy=    -379.8648387       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3832251 0.53176         -379.8514699 0.13369E-01     -379.8648387  11.254  11.035   4.951  29.290
        Known (#9)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     41938.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     3     4       23.21     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0273 Dev= 2.99% S= 26.95 time= 24.48
 Following    2 images are candidates for TS:    6   21  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   8.14
 isnewts> transition state is the same as number        1 energy=     -378.5587362105
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1488 steps. Energy=    -392.1938277       time=       7.54
 Minus side of path:                     968 steps. Energy=    -384.2669700       time=       3.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277  8.3915         -383.8023118 0.46466         -384.2669700  30.207  26.888   1.976  73.376
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 805 RMS= 0.0448 Dev= 3.44% S= 37.71 time= 23.80
 Following    2 images are candidates for TS:   16   21  
 Converged to TS (number of iterations):        120
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=  12.59
 isnewts> transition state is the same as number        3 energy=     -379.8428230693
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1010 steps. Energy=    -379.8648387       time=       2.42
 Minus side of path:                    1172 steps. Energy=    -387.3417727       time=       3.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8648387 0.22016E-01     -379.8428231  7.4989         -387.3417727  20.012  18.894   3.755  38.613
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     46019.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.44     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0990 Dev= 4.90% S= 50.48 time= 24.15
 Following    3 images are candidates for TS:   11   14   20  
 Converged to TS (number of iterations):        145
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         25
 DNEB run yielded 3 true transition state(s) time=  23.53
 isnewts> transition state is the same as number        6 energy=     -379.8514699399
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      2 same as TS      1
 isnewts> transition state is the same as number        7 energy=     -383.8023117533
 tryconnect> Try the path again for ts      3 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:                    1008 steps. Energy=    -380.3832251       time=       2.61
 Minus side of path:                     942 steps. Energy=    -379.8648387       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3832251 0.53176         -379.8514699 0.13369E-01     -379.8648387  11.254  11.035   4.948  29.308
        Known (#9)                                              Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1557 steps. Energy=    -393.0920079       time=       9.33
 Minus side of path:                     989 steps. Energy=    -384.2669700       time=       3.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0920079  9.2897         -383.8023118 0.46466         -384.2669700  25.733  22.241   3.244  44.704
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     31866.    
 decide> The unconnected minima in the chain and their distances are:
    11       31.70     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 11_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.0931 Dev= 1.50% S= 40.03 time= 3.78
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.71
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     45263.    
 decide> The unconnected minima in the chain and their distances are:
    11       25.70     3     3       21.20     7     6       26.57     1 
 

 tryconnect> 245-iteration DNEB run for minima 3_U and 11_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3251 Dev= 2.45% S= 29.65 time= 2.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   9.49
 isnewts> transition state is the same as number        2 energy=     -379.1295537786
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     985 steps. Energy=    -379.2032097       time=       3.50
 Minus side of path:                    1280 steps. Energy=    -391.8529909       time=       3.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.468  40.064   1.867  77.680
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 3_U and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0920 Dev= 0.05% S= 21.62 time= 1.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   5.52
 isnewts> transition state is the same as number        5 energy=     -380.3715527171
 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:                     947 steps. Energy=    -380.4338757       time=       2.87
 Minus side of path:                     946 steps. Energy=    -380.3832251       time=       3.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757 0.62323E-01     -380.3715527 0.11672E-01     -380.3832251   1.078   1.071   6.467  22.420
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 6_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0451 Dev= 0.45% S= 27.58 time= 2.30
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1024 steps. Energy=    -387.3417727       time=       3.82
 Minus side of path:                    1222 steps. Energy=    -388.3866121       time=       6.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  5.5049         -381.8368601  6.5498         -388.3866121  31.249  21.605   2.670  54.303
        Known (#6)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     50303.    
 decide> The unconnected minima in the chain and their distances are:
    10       36.91     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 10_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 385 RMS= 0.1137 Dev= 2.16% S= 47.32 time= 5.76
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  10.62

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     924 steps. Energy=    -389.4310633       time=       3.02
 Minus side of path:                     978 steps. Energy=    -391.5739484       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4310633  1.3648         -388.0662917  3.5077         -391.5739484  21.777  20.516   2.675  54.206
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     45176.    
 decide> The unconnected minima in the chain and their distances are:
    11       15.60    14    13       22.28     5     4       21.39     7    12       27.39     1 
 

 tryconnect> 140-iteration DNEB run for minima 11_F and 14_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0814 Dev= 0.04% S= 15.74 time= 0.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   5.37

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     967 steps. Energy=    -393.0920079       time=       3.54
 Minus side of path:                     950 steps. Energy=    -391.5265017       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0920079  1.8620         -391.2300097 0.29649         -391.5265017   9.378   9.044   4.908  29.545
        Known (#11)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 5_U and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 1.2960 Dev= 0.89% S= 23.45 time= 1.84
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1095 steps. Energy=    -391.8529909       time=       3.08
 Minus side of path:                     956 steps. Energy=    -389.1269232       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8529909  3.6284         -388.2245920 0.90233         -389.1269232  18.187  17.632   3.890  37.273
        Known (#5)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 4_U and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.7634 Dev= 0.39% S= 22.00 time= 1.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.90
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 280-iteration DNEB run for minima 1_S and 12_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0731 Dev= 0.89% S= 29.12 time= 3.00
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=  11.57

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     983 steps. Energy=    -388.8877249       time=       4.23
 Minus side of path:                    1005 steps. Energy=    -389.1978423       time=       3.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249  3.2389         -385.6488050  3.5490         -389.1978423  19.869  15.774   3.381  42.885
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      5 missing connections, weight=     30412.    
 decide> The unconnected minima in the chain and their distances are:
    15        8.94    14    13        6.90    16     4       23.27     8    12       15.59    18    17       23.50     1 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0320 Dev= 0.00% S= 8.95 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.21

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     894 steps. Energy=    -391.5265017       time=       2.03
 Minus side of path:                     889 steps. Energy=    -391.5739484       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5265017 0.16968E-02     -391.5248048 0.49144E-01     -391.5739484   8.963   8.939   2.826  51.316
        Known (#15)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0449 Dev= 0.01% S= 6.92 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.18

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     953 steps. Energy=    -389.4310633       time=       2.35
 Minus side of path:                     881 steps. Energy=    -389.1269232       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4310633 0.32961         -389.1014578 0.25465E-01     -389.1269232   7.234   6.903   2.369  61.215
        Known (#13)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 4_F and 8_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0948 Dev= 0.24% S= 23.86 time= 1.64
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.64
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 140-iteration DNEB run for minima 12_U and 18_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0654 Dev= 0.10% S= 15.86 time= 0.80
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     966 steps. Energy=    -388.3866121       time=       3.94
 Minus side of path:                     989 steps. Energy=    -389.1549858       time=       3.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.3866121 0.29161         -388.0949983  1.0600         -389.1549858  15.853  15.009   5.210  27.834
        Known (#12)                                             *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 17_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2872 Dev= 0.54% S= 24.45 time= 2.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   5.74

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1107 steps. Energy=    -388.8877249       time=       4.51
 Minus side of path:                     953 steps. Energy=    -384.7510814       time=       3.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249  4.1743         -384.7134708 0.37611E-01     -384.7510814  24.927  23.546   2.719  53.325
        Known (#17)                                             Known (#1)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     13054.    
 decide> The unconnected minima in the chain and their distances are:
     4       23.54     9    19        1.30    18 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 9_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0728 Dev= 0.37% S= 24.43 time= 2.42
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.93
 isnewts> transition state is the same as number        1 energy=     -378.5587362110
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 18_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0088 Dev= 0.01% S= 1.30 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     921 steps. Energy=    -389.1978423       time=       3.13
 Minus side of path:                     876 steps. Energy=    -389.1549858       time=       3.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1978423 0.46406E-01     -389.1514363 0.35496E-02     -389.1549858   1.301   1.299   4.119  35.199
        Known (#18)                                             Known (#19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     14354.    
 decide> The unconnected minima in the chain and their distances are:
     3       24.30     8 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 8_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0563 Dev= 0.14% S= 24.98 time= 2.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   7.29

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1153 steps. Energy=    -380.4338757       time=       4.46
 Minus side of path:                    1038 steps. Energy=    -379.2425411       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4338757  1.5714         -378.8624403 0.38010         -379.2425411  26.549  24.306   2.199  65.932
        Known (#8)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  21     -384.7510814 0.37611E-01    -384.7134708  4.1743        -388.8877249  24.927  23.546   2.719  53.325
  17     -388.8877249  3.2389        -385.6488050  3.5490        -389.1978423  19.869  15.774   3.381  42.885
  22     -389.1978423 0.46406E-01    -389.1514363 0.35496E-02    -389.1549858   1.301   1.299   4.119  35.199
  20     -389.1549858  1.0600        -388.0949983 0.29161        -388.3866121  15.853  15.009   5.210  27.834
  13     -388.3866121  6.5498        -381.8368601  5.5049        -387.3417727  31.249  21.605   2.670  54.303
   3     -387.3417727  7.4989        -379.8428231 0.22016E-01    -379.8648387  20.013  18.895   3.770  38.457
   6     -379.8648387 0.13369E-01    -379.8514699 0.53176        -380.3832251  11.254  11.035   4.951  29.290
   5     -380.3832251 0.11672E-01    -380.3715527 0.62323E-01    -380.4338757   1.078   1.071   6.467  22.421
  23     -380.4338757  1.5714        -378.8624403 0.38010        -379.2425411  26.549  24.306   2.199  65.932
   1     -379.2425411 0.68380        -378.5587362 0.64447        -379.2032097   8.894   8.858   4.173  34.751
   2     -379.2032097 0.73656E-01    -379.1295538  12.723        -391.8529909  42.496  40.088   1.865  77.732
  16     -391.8529909  3.6284        -388.2245920 0.90233        -389.1269232  18.187  17.632   3.890  37.273
  19     -389.1269232 0.25465E-01    -389.1014578 0.32961        -389.4310633   7.234   6.903   2.369  61.215
  14     -389.4310633  1.3648        -388.0662917  3.5077        -391.5739484  21.777  20.516   2.675  54.206
  18     -391.5739484 0.49144E-01    -391.5248048 0.16968E-02    -391.5265017   8.963   8.939   2.826  51.316
  15     -391.5265017 0.29649        -391.2300097  1.8620        -393.0920079   9.378   9.044   4.908  29.545
  10     -393.0920079  9.2897        -383.8023118 0.46466        -384.2669700  25.733  22.241   3.244  44.704

 Number of TS in the path       =     17
 Number of cycles               =     13

 Elapsed time=                               558.08
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            206870 time=         266.04 %= 47.7
 OPTIM> # of energy+gradient+Hessian calls=      2140 time=          10.54 %=  1.9
