
 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)@comp34.ch.
                 Created on  5/28/12 at 12:36: 4 by user: wales       

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

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

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

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

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

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

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

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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -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     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.8676 Dev= 1.36% S= 35.05 time= 3.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.87

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     999 steps. Energy=    -379.2425411       time=       3.13
 Minus side of path:                    1013 steps. Energy=    -379.2032097       time=       3.36

         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  34.750
        *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= 0.0794 Dev= 0.29% S= 20.13 time= 1.23
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     998 steps. Energy=    -379.2032097       time=       3.71
 Minus side of path:                    1329 steps. Energy=    -391.8529909       time=       6.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.491  40.085   1.866  77.727
        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= 0.1448 Dev= 0.35% S= 23.05 time= 1.72
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  11.86

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1024 steps. Energy=    -387.3417727       time=       3.53
 Minus side of path:                    1233 steps. Energy=    -388.3866121       time=       4.30

         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   2.672  54.265
        *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= 0.0897 Dev= 1.11% S= 21.62 time= 1.74
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.47
 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:                    1003 steps. Energy=    -379.2425411       time=       3.31
 Minus side of path:                    1020 steps. Energy=    -379.2032097       time=       3.13

         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  34.749
        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= 0.1124 Dev= 0.32% S= 25.28 time= 1.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  10.26

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1145 steps. Energy=    -380.4338757       time=       3.91
 Minus side of path:                    1024 steps. Energy=    -379.2425411       time=       3.47

         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   2.198  65.958
        *NEW* (Placed in 8)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 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      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0260 Dev= 4.34% S= 24.52 time= 24.60
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   9.30
 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 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     993 steps. Energy=    -379.2032097       time=       2.77
 Minus side of path:                    1258 steps. Energy=    -391.8529909       time=       5.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2032097 0.73656E-01     -379.1295538  12.723         -391.8529909  42.467  40.065   1.867  77.683
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.1165 Dev= 5.19% S= 33.82 time= 24.35
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   8.67

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     967 steps. Energy=    -379.8648387       time=       2.32
 Minus side of path:                    1180 steps. Energy=    -387.3417727       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.8648387 0.22016E-01     -379.8428231  7.4989         -387.3417727  20.013  18.895   3.764  38.525
        *NEW* (Placed in 9)                                     Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     37158.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.38     3     8       11.38     9     6       26.57     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0664 Dev= 4.59% S= 28.52 time= 24.78
 Following    2 images are candidates for TS:    6   21  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   8.47
 isnewts> transition state is the same as number        1 energy=     -378.5587362108
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1490 steps. Energy=    -392.1938277       time=       8.70
 Minus side of path:                     956 steps. Energy=    -384.2669700       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277  8.3915         -383.8023118 0.46466         -384.2669700  30.201  26.883   1.979  73.283
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0427 Dev= 0.15% S= 11.42 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   5.86

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1015 steps. Energy=    -380.3832251       time=       4.04
 Minus side of path:                     959 steps. Energy=    -379.8648387       time=       3.31

         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  29.289
        *NEW* (Placed in 11)                                    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= 0.0873 Dev= 0.50% S= 27.66 time= 2.34
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.01
 isnewts> transition state is the same as number        3 energy=     -381.8368601222
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     993 steps. Energy=    -387.3417727       time=       3.60
 Minus side of path:                    1224 steps. Energy=    -388.3866121       time=       4.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3417727  5.5049         -381.8368601  6.5498         -388.3866121  31.248  21.603   2.663  54.457
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     43214.    
 decide> The unconnected minima in the chain and their distances are:
    10       28.30     3     8        1.07    11     7       27.39     1 
 

 tryconnect> 280-iteration DNEB run for minima 3_U and 10_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.6129 Dev= 0.84% S= 32.67 time= 3.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.20
 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 8_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0122 Dev= 0.12% S= 1.07 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     933 steps. Energy=    -380.4338757       time=       3.24
 Minus side of path:                     935 steps. Energy=    -380.3832251       time=       3.00

         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 (#11)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 7_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0512 Dev= 0.85% S= 29.08 time= 3.08
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  11.30

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     960 steps. Energy=    -389.1978423       time=       2.99
 Minus side of path:                    1090 steps. Energy=    -388.8729058       time=       4.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1978423  4.0152         -385.1826395  3.6903         -388.8729058  24.187  16.785   3.144  46.114
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 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      15.51328216    
 Double-ended search iterations= 805 RMS= 0.3422 Dev= 5.02% S= 35.78 time= 23.99
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        153
 DNEB run yielded 1 true transition state(s) time=  19.38

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     959 steps. Energy=    -391.5265017       time=       3.07
 Minus side of path:                     955 steps. Energy=    -393.0920079       time=       3.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5265017 0.29649         -391.2300097  1.8620         -393.0920079   9.378   9.044   4.907  29.548
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     42848.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.23    15    15       31.70     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 15_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.2114 Dev= 0.20% S= 23.37 time= 1.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.86
 isnewts> transition state is the same as number        8 energy=     -383.8023117524
 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:                    1512 steps. Energy=    -392.1938277       time=       7.89
 Minus side of path:                     989 steps. Energy=    -384.2669700       time=       3.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277  8.3915         -383.8023118 0.46466         -384.2669700  30.213  26.895   1.983  73.121
        Known (#10)                                             Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 15_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.3304 Dev= 0.89% S= 37.43 time= 3.96
 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=  19.93
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     46492.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.94    13    13       24.05     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 13_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0913 Dev= 1.11% S= 44.28 time= 3.70
 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=  18.89

 tryconnect> 245-iteration DNEB run for minima 1_S and 13_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0586 Dev= 0.51% S= 25.02 time= 2.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   5.47

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     968 steps. Energy=    -384.7510814       time=       3.53
 Minus side of path:                    1102 steps. Energy=    -388.8877249       time=       3.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7510814 0.37611E-01     -384.7134708  4.1743         -388.8877249  24.931  23.551   2.716  53.378
        Known (#1)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     32411.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.88    16 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 16_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1617 Dev= 1.72% S= 44.69 time= 3.74
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        178
 DNEB run yielded 1 true transition state(s) time=  14.45

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1897 steps. Energy=    -388.5516888       time=      11.30
 Minus side of path:                    1100 steps. Energy=    -382.1175357       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5516888  10.467         -378.0844783  4.0331         -382.1175357  51.277  31.164   4.448  32.600
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     34608.    
 decide> The unconnected minima in the chain and their distances are:
    10       31.35     4     7       15.59    12    13        2.51    16 
 

 tryconnect> 315-iteration DNEB run for minima 4_U and 10_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1331 Dev= 2.20% S= 36.89 time= 3.90
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   7.17
 isnewts> transition state is the same as number        2 energy=     -379.1295537788
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 140-iteration DNEB run for minima 7_U and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1540 Dev= 0.11% S= 15.87 time= 0.87
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.41

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     969 steps. Energy=    -389.1549858       time=       2.68
 Minus side of path:                     976 steps. Energy=    -388.3866121       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1549858  1.0600         -388.0949983 0.29161         -388.3866121  15.853  15.009   5.209  27.836
        *NEW* (Placed in 19)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0308 Dev= 0.02% S= 2.51 time= 0.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   4.06

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     942 steps. Energy=    -388.8877249       time=       3.53
 Minus side of path:                     952 steps. Energy=    -388.8729058       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8877249 0.64029E-01     -388.8236955 0.49210E-01     -388.8729058   2.534   2.509   2.299  63.075
        Known (#16)                                             Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     32002.    
 decide> The unconnected minima in the chain and their distances are:
    10       24.68    15    15       25.70     3    19        1.30    12 
 

 tryconnect> 245-iteration DNEB run for minima 10_F and 15_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0817 Dev= 0.25% S= 26.28 time= 2.43
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        149
 DNEB run yielded 1 true transition state(s) time=  12.25

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     948 steps. Energy=    -392.0402469       time=       2.46
 Minus side of path:                     991 steps. Energy=    -392.5233953       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0402469 0.10091         -391.9393339 0.58406         -392.5233953  17.659  16.595   4.405  32.915
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 3_U and 15_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1650 Dev= 1.28% S= 29.66 time= 2.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.37
 isnewts> transition state is the same as number        2 energy=     -379.1295537786
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 70-iteration DNEB run for minima 12_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0193 Dev= 0.05% S= 1.30 time= 0.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.47

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     875 steps. Energy=    -389.1549858       time=       2.43
 Minus side of path:                     914 steps. Energy=    -389.1978423       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1549858 0.35496E-02     -389.1514363 0.46406E-01     -389.1978423   1.301   1.299   4.120  35.197
        Known (#19)                                             Known (#12)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     21337.    
 decide> The unconnected minima in the chain and their distances are:
    10        1.34    20    21       27.74     3 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0226 Dev= 0.07% S= 1.35 time= 0.24
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.57

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     931 steps. Energy=    -392.1938277       time=       2.43
 Minus side of path:                     901 steps. Energy=    -392.0402469       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1938277 0.16315         -392.0306821 0.95648E-02     -392.0402469   1.365   1.340  22.137   6.550
        Known (#10)                                             Known (#20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 3_S and 21_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1372 Dev= 2.44% S= 33.92 time= 3.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.25
 isnewts> transition state is the same as number        2 energy=     -379.1295537785
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     22449.    
 decide> The unconnected minima in the chain and their distances are:
    20       28.21     3 
 

 tryconnect> 280-iteration DNEB run for minima 3_S and 20_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1196 Dev= 1.49% S= 32.69 time= 3.13
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.84

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     970 steps. Energy=    -379.2425411       time=       3.81
 Minus side of path:                    1568 steps. Energy=    -389.4310633       time=       7.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2425411 0.17383E-01     -379.2251578  10.206         -389.4310633  37.283  36.608   2.007  72.244
        Known (#3)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     25982.    
 decide> The unconnected minima in the chain and their distances are:
    21       29.62     4 
 

 tryconnect> 280-iteration DNEB run for minima 4_S and 21_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1425 Dev= 1.76% S= 35.67 time= 3.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  21.92

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1602 steps. Energy=    -391.8529909       time=       9.23
 Minus side of path:                    1047 steps. Energy=    -379.8293166       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8529909  12.137         -379.7155129 0.11380         -379.8293166  62.602  56.915   1.812  80.037
        Known (#5)                                              *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 23 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     27378.    
 decide> The unconnected minima in the chain and their distances are:
    21       22.53    15    14       25.17    22 
 

 tryconnect> 210-iteration DNEB run for minima 15_U and 21_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1572 Dev= 0.26% S= 23.89 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   5.93

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1029 steps. Energy=    -393.2148533       time=       4.00
 Minus side of path:                    1038 steps. Energy=    -393.0920079       time=       4.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2148533  2.5524         -390.6624929  2.4295         -393.0920079  31.043  19.906   6.574  22.055
        *NEW* (Placed in 24)                                    Known (#15)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 14_U and 22_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1209 Dev= 0.40% S= 25.71 time= 2.53
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.16

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     977 steps. Energy=    -391.5739484       time=       3.66
 Minus side of path:                     922 steps. Energy=    -389.4310633       time=       3.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5739484  3.5077         -388.0662917  1.3648         -389.4310633  21.777  20.516   2.675  54.207
        *NEW* (Placed in 25)                                    Known (#22)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 25 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      2 missing connections, weight=     1938.2    
 decide> The unconnected minima in the chain and their distances are:
    21       10.70    24    14        8.94    25 
 

 tryconnect> 105-iteration DNEB run for minima 21_F and 24_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2121 Dev= 0.05% S= 10.77 time= 0.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   4.38

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     918 steps. Energy=    -393.2148533       time=       2.29
 Minus side of path:                     865 steps. Energy=    -393.1226650       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2148533 0.94667E-01     -393.1201866 0.24784E-02     -393.1226650   1.143   1.138  12.139  11.945
        Known (#24)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 25_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0479 Dev= 0.00% S= 8.95 time= 0.25
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.83

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     872 steps. Energy=    -391.5265017       time=       3.09
 Minus side of path:                     901 steps. Energy=    -391.5739484       time=       3.51

         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  51.313
        Known (#14)                                             Known (#25)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 26 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     1081.2    
 decide> The unconnected minima in the chain and their distances are:
    21       10.26    26 
 

 tryconnect> 105-iteration DNEB run for minima 21_F and 26_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0477 Dev= 0.29% S= 10.33 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     924 steps. Energy=    -392.5233953       time=       2.47
 Minus side of path:                     994 steps. Energy=    -393.2148533       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5233953 0.24614         -392.2772572 0.93760         -393.2148533  11.965  10.699   2.277  63.678
        Known (#21)                                             Known (#24)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -384.7510814 0.37611E-01    -384.7134708  4.1743        -388.8877249  24.931  23.551   2.716  53.378
  18     -388.8877249 0.64029E-01    -388.8236955 0.49210E-01    -388.8729058   2.534   2.509   2.299  63.075
  12     -388.8729058  3.6903        -385.1826395  4.0152        -389.1978423  24.187  16.785   3.144  46.114
  20     -389.1978423 0.46406E-01    -389.1514363 0.35496E-02    -389.1549858   1.301   1.299   4.120  35.197
  17     -389.1549858  1.0600        -388.0949983 0.29161        -388.3866121  15.853  15.009   5.209  27.836
   3     -388.3866121  6.5498        -381.8368601  5.5049        -387.3417727  31.249  21.605   2.672  54.265
   7     -387.3417727  7.4989        -379.8428231 0.22016E-01    -379.8648387  20.013  18.895   3.764  38.525
   9     -379.8648387 0.13369E-01    -379.8514699 0.53176        -380.3832251  11.254  11.035   4.951  29.289
  11     -380.3832251 0.11672E-01    -380.3715527 0.62323E-01    -380.4338757   1.078   1.071   6.467  22.420
   5     -380.4338757  1.5714        -378.8624403 0.38010        -379.2425411  26.549  24.306   2.198  65.958
  22     -379.2425411 0.17383E-01    -379.2251578  10.206        -389.4310633  37.283  36.608   2.007  72.244
  25     -389.4310633  1.3648        -388.0662917  3.5077        -391.5739484  21.777  20.516   2.675  54.207
  27     -391.5739484 0.49144E-01    -391.5248048 0.16968E-02    -391.5265017   8.963   8.939   2.826  51.313
  13     -391.5265017 0.29649        -391.2300097  1.8620        -393.0920079   9.378   9.044   4.907  29.548
  24     -393.0920079  2.4295        -390.6624929  2.5524        -393.2148533  31.043  19.906   6.574  22.055
  28     -393.2148533 0.93760        -392.2772572 0.24614        -392.5233953  11.965  10.699   2.277  63.678
  19     -392.5233953 0.58406        -391.9393339 0.10091        -392.0402469  17.659  16.595   4.405  32.915
  21     -392.0402469 0.95648E-02    -392.0306821 0.16315        -392.1938277   1.365   1.340  22.137   6.550
   8     -392.1938277  8.3915        -383.8023118 0.46466        -384.2669700  30.201  26.883   1.979  73.283

 Number of TS in the path       =     19
 Number of cycles               =     18

 Elapsed time=                               654.93
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            216234 time=         281.86 %= 43.0
 OPTIM> # of energy+gradient+Hessian calls=      2570 time=          12.67 %=  1.9
