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

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp23.ch.
                 Created on  5/28/12 at 12:37:46 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=    -378.0026909     RMS force=    0.9297017356E-06
 OPTIM> Final energy  =    -381.6394866     RMS force=    0.9397111739E-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=     41651.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      186.7918589    
 Double-ended search iterations= 3501 RMS= 0.0147 Dev= 4.70% S= 83.24 time= 36.87
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     83303.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1030.346764    
 Double-ended search iterations= 8051 RMS= 3.7598 Dev= 4.45% S= 96.06 time= 189.70
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        129
 DNEB run yielded 1 true transition state(s) time=  10.98
 tryconnect> Transition state with energy      4925.997437     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1135.957308    
 Double-ended search iterations= 8751 RMS= 28.1360 Dev= 5.14% S= 70.25 time= 217.60
 Following    2 images are candidates for TS:   11   23  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  37.70
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 2_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      1135.957308    
 Double-ended search iterations= 9288 RMS= 56.5763 Dev= 17.83% S= 58.10 time= 258.55
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     29 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 2_F using 29 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      2249.117769    
 Double-ended search iterations= 10151 RMS= 16.0556 Dev= 5.70% S= 71.66 time= 303.00
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   7.46
 tryconnect> Transition state with energy      5053.542481     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     31 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1085-iteration DNEB run for minima 1_S and 2_F using 31 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      4039.092374    
 Double-ended search iterations= 1089 RMS= 11.3630 Dev= 0.58% S= 41.76 time= 34.31
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  10.76

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1057 steps. Energy=    -377.3408561       time=       2.28
 Minus side of path:                    1046 steps. Energy=    -377.5279928       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.3408561  3.1373         -374.2035377  3.3245         -377.5279928  23.086  18.428  15.236   9.517
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     73175.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.22     4     4       30.89     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0598 Dev= 2.30% S= 45.42 time= 3.68
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.08

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1167 steps. Energy=    -379.0549520       time=       2.75
 Minus side of path:                    1050 steps. Energy=    -377.5863120       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0549520  5.2101         -373.8449006  3.7414         -377.5863120  17.892  10.939  18.875   7.682
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 4_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 315 RMS= 0.1046 Dev= 1.18% S= 38.58 time= 2.95
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.49
 isnewts> transition state is the same as number        2 energy=     -373.8449005575
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1172 steps. Energy=    -379.0549520       time=       2.76
 Minus side of path:                    1070 steps. Energy=    -377.5863120       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0549520  5.2101         -373.8449006  3.7414         -377.5863120  17.883  10.928  18.850   7.692
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     72290.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.19     5     6       32.93     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 5_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 315 RMS= 0.2031 Dev= 1.06% S= 40.02 time= 2.90
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.12

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1031 steps. Energy=    -374.7884711       time=       2.16
 Minus side of path:                    1100 steps. Energy=    -379.0549520       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.7884711 0.91148E-01     -374.6973230  4.3576         -379.0549520  16.246  15.324   8.107  17.885
        *NEW* (Placed in 7)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 6_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 315 RMS= 0.0966 Dev= 1.22% S= 41.08 time= 2.94
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.84
 isnewts> transition state is the same as number        2 energy=     -373.8449005575
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     53593.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.95     7     5       33.06     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 7_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0690 Dev= 0.24% S= 27.67 time= 1.86
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.03
 isnewts> transition state is the same as number        4 energy=     -374.6973230267
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1089 steps. Energy=    -379.0549520       time=       2.41
 Minus side of path:                    1042 steps. Energy=    -374.7884711       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0549520  4.3576         -374.6973230 0.91148E-01     -374.7884711  16.247  15.325   8.097  17.907
        Known (#5)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 5_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0466 Dev= 0.45% S= 36.59 time= 2.97
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.52

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1009 steps. Energy=    -377.0239284       time=       2.08
 Minus side of path:                    1051 steps. Energy=    -379.0489564       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0239284 0.36745         -376.6564789  2.3925         -379.0489564  20.773  19.104   7.769  18.664
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     38166.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.84     8     8       18.04     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 8_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      177.8970085    
 Double-ended search iterations= 315 RMS= 8.8093 Dev= 19.34% S= 40.29 time= 2.94
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.04

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1013 steps. Energy=    -381.9642616       time=       2.15
 Minus side of path:                     999 steps. Energy=    -381.0405983       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.9642616  2.9420         -379.0222795  2.0183         -381.0405983   6.723   5.881  24.216   5.988
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0427 Dev= 0.07% S= 18.28 time= 0.96
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        192
 DNEB run yielded 1 true transition state(s) time=  15.20

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1005 steps. Energy=    -375.4960953       time=       2.26
 Minus side of path:                    1625 steps. Energy=    -378.0026909       time=       5.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.4960953 0.23403         -375.2620699  2.7406         -378.0026909  58.085  55.753   2.086  69.504
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     46705.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.95     7     5        2.68     9     8       18.04     1 
 

 tryconnect> 1085-iteration DNEB run for minima 2_F and 7_U using 31 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 1085 RMS= 0.0698 Dev= 1.87% S= 31.40 time= 34.74
 Following    1 images are candidates for TS:   27  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.10

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1085 steps. Energy=    -379.1555968       time=       2.40
 Minus side of path:                    1031 steps. Energy=    -378.4110684       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.1555968  3.7791         -375.3764908  3.0346         -378.4110684  23.531  20.061   9.835  14.743
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0148 Dev= 0.04% S= 2.68 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.84

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1019 steps. Energy=    -379.0549520       time=       2.12
 Minus side of path:                    1022 steps. Energy=    -379.0489564       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0549520 0.58785E-01     -378.9961674 0.52789E-01     -379.0489564   2.699   2.680   6.808  21.298
        Known (#5)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 1085-iteration DNEB run for minima 1_S and 8_U using 31 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 1085 RMS= 0.0298 Dev= 5.67% S= 20.52 time= 34.93
 Following    1 images are candidates for TS:   24  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.07

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1050 steps. Energy=    -378.0026909       time=       2.30
 Minus side of path:                    1047 steps. Energy=    -377.0239284       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.0026909  1.0605         -376.9422298 0.81699E-01     -377.0239284  18.331  18.078   6.223  23.301
        Known (#1)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     21714.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.41    14    13       10.37     5 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 14_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0406 Dev= 0.60% S= 28.64 time= 2.41
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.41

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1012 steps. Energy=    -378.4110684       time=       2.17
 Minus side of path:                    1016 steps. Energy=    -378.2145443       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.4110684 0.28750         -378.1235701 0.90974E-01     -378.2145443   8.606   8.465   4.005  36.201
        Known (#14)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_S and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5830 Dev= 1.20% S= 16.93 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        155
 DNEB run yielded 1 true transition state(s) time=  12.84

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1010 steps. Energy=    -377.6654140       time=       2.20
 Minus side of path:                    1014 steps. Energy=    -377.6924208       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6654140 0.74963E-01     -377.5904509 0.10197         -377.6924208   3.446   3.377  22.393   6.475
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     19253.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.90    16    16       21.63     7 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 16_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.5270 Dev= 0.64% S= 23.00 time= 1.41
 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=  26.99

 tryconnect> 210-iteration DNEB run for minima 7_S and 16_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0458 Dev= 0.12% S= 22.51 time= 1.41
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.38
 isnewts> transition state is the same as number        4 energy=     -374.6973230272
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     21425.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.26    17    17       21.83     7 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 17_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1484 Dev= 0.50% S= 25.22 time= 1.39
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1037 steps. Energy=    -381.6394866       time=       2.39
 Minus side of path:                    1054 steps. Energy=    -377.6468693       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6394866  4.5462         -377.0932640 0.55361         -377.6468693  21.832  19.423  13.078  11.088
        Known (#2)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 7_S and 17_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1138 Dev= 0.22% S= 22.76 time= 1.36
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.53
 isnewts> transition state is the same as number        4 energy=     -374.6973230267
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     6428.3    
 decide> The unconnected minima in the chain and their distances are:
    18       18.59     7 
 

 tryconnect> 175-iteration DNEB run for minima 7_S and 18_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1501 Dev= 0.18% S= 19.26 time= 0.98
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.31
 isnewts> transition state is the same as number        4 energy=     -374.6973230267
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     12857.    
 decide> The unconnected minima in the chain and their distances are:
    18       18.59     7 
 

 tryconnect> 1085-iteration DNEB run for minima 7_S and 18_F using 31 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 1085 RMS= 0.1071 Dev= 5.74% S= 25.45 time= 35.35
 Following    2 images are candidates for TS:    2   17  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         69
 DNEB run yielded 2 true transition state(s) time=  11.83
 isnewts> transition state is the same as number        4 energy=     -374.6973230267
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number       13 energy=     -377.5904508919
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1016 steps. Energy=    -377.6654140       time=       2.57
 Minus side of path:                    1028 steps. Energy=    -377.6924208       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6654140 0.74963E-01     -377.5904509 0.10197         -377.6924208   3.446   3.377  22.393   6.475
        Known (#16)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     14910.    
 decide> The unconnected minima in the chain and their distances are:
    18       24.61     5 
 

 tryconnect> 245-iteration DNEB run for minima 5_S and 18_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0676 Dev= 0.67% S= 26.45 time= 1.81
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.22
 isnewts> transition state is the same as number       13 energy=     -377.5904508919
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     16413.    
 decide> The unconnected minima in the chain and their distances are:
    18        5.98    16    17       25.30     5 
 

 tryconnect> 70-iteration DNEB run for minima 16_U and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0409 Dev= 0.02% S= 6.00 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     978 steps. Energy=    -377.6468693       time=       2.41
 Minus side of path:                    1017 steps. Energy=    -377.6654140       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6468693 0.14698E-01     -377.6321714 0.33243E-01     -377.6654140   6.051   5.983   9.725  14.910
        Known (#18)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 5_S and 17_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0462 Dev= 0.16% S= 26.05 time= 1.88
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.43

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1003 steps. Energy=    -377.6924208       time=       2.47
 Minus side of path:                    1195 steps. Energy=    -379.0549520       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.6924208 0.73413E-01     -377.6190080  1.4359         -379.0549520  26.514  25.313   3.140  46.173
        Known (#17)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -378.0026909  1.0605        -376.9422298 0.81699E-01    -377.0239284  18.331  18.078   6.223  23.301
   6     -377.0239284 0.36745        -376.6564789  2.3925        -379.0489564  20.773  19.104   7.769  18.664
  10     -379.0489564 0.52789E-01    -378.9961674 0.58785E-01    -379.0549520   2.699   2.680   6.808  21.298
  17     -379.0549520  1.4359        -377.6190080 0.73413E-01    -377.6924208  26.514  25.313   3.140  46.173
  13     -377.6924208 0.10197        -377.5904509 0.74963E-01    -377.6654140   3.446   3.377  22.393   6.475
  16     -377.6654140 0.33243E-01    -377.6321714 0.14698E-01    -377.6468693   6.051   5.983   9.725  14.910
  14     -377.6468693 0.55361        -377.0932640  4.5462        -381.6394866  21.832  19.423  13.078  11.088

 Number of TS in the path       =      7
 Number of cycles               =     18

 Elapsed time=                              1523.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=           1210565 time=        1187.31 %= 77.9
 OPTIM> # of energy+gradient+Hessian calls=      2875 time=          10.97 %=  0.7
