
 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)@comp26.ch.
                 Created on  5/28/12 at 13: 4:48 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=    -389.6639145     RMS force=    0.9768178271E-06
 OPTIM> Final energy  =    -384.2695727     RMS force=    0.9129670961E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.29026E+06
 decide> The unconnected minima in the chain and their distances are:
     2       66.21     1 
 

 tryconnect> 665-iteration DNEB run for minima 1_S and 2_F using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6579.255865    
 Double-ended search iterations= 1317 RMS= 1.4179 Dev= 0.11% S= 67.95 time= 29.43
 Following    3 images are candidates for TS:    9   12   14  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        112
 Converged to TS (number of iterations):         71
 DNEB run yielded 2 true transition state(s) time=  68.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1003 steps. Energy=    -386.4237956       time=       2.60
 Minus side of path:                     994 steps. Energy=    -386.3238373       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4237956 0.11410         -386.3096981 0.14139E-01     -386.3238373   1.071   1.069  37.688   3.847
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     985 steps. Energy=    -385.5591327       time=       2.83
 Minus side of path:                     947 steps. Energy=    -386.4816607       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5591327  2.0140         -383.5451089  2.9366         -386.4816607   6.395   5.624  24.457   5.929
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.31250E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.75     3     4       34.49     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 3_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 665 RMS= 0.6321 Dev= 0.17% S= 65.50 time= 14.66
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=  10.17

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     984 steps. Energy=    -385.4900050       time=       2.77
 Minus side of path:                     974 steps. Energy=    -386.4237956       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4900050  2.0138         -383.4762171  2.9476         -386.4237956   6.568   5.790  24.685   5.874
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 1273 RMS= 3.6594 Dev= 0.05% S= 35.03 time= 16.23
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   4.92

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     977 steps. Energy=    -388.9210682       time=       2.48
 Minus side of path:                     956 steps. Energy=    -388.8222621       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9210682 0.11352         -388.8075446 0.14717E-01     -388.8222621   1.026   1.023  39.435   3.677
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=    0.28809E+06
 decide> The unconnected minima in the chain and their distances are:
     2       63.79     7     4       14.81     8     9       29.32     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 7_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      177.8970085    
 Double-ended search iterations= 686 RMS= 0.7180 Dev= 0.08% S= 64.43 time= 15.46
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=  14.10

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     980 steps. Energy=    -385.3900034       time=       2.36
 Minus side of path:                     974 steps. Energy=    -385.4900050       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3900034 0.14124E-01     -385.3758795 0.11413         -385.4900050   1.086   1.083  37.242   3.893
        *NEW* (Placed in 10)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 159 RMS= 15.1178 Dev= 16.90% S= 37.41 time= 0.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.23

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     902 steps. Energy=    -386.4995560       time=       2.12
 Minus side of path:                     950 steps. Energy=    -386.5966418       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4995560 0.15327E-01     -386.4842288 0.11241         -386.5966418   1.028   1.025  39.141   3.705
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 9_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 280 RMS= 11.1369 Dev= 7.68% S= 37.86 time= 3.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     953 steps. Energy=    -388.8222621       time=       2.64
 Minus side of path:                     956 steps. Energy=    -388.8222621       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8222621  2.8252         -385.9970580  2.8252         -388.8222621   5.913   3.052  72.402   2.003
        Known (#9)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=    0.28757E+06
 decide> The unconnected minima in the chain and their distances are:
     2       63.80    10     4        6.53    12    11       11.42     9     8       29.65     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 10_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 665 RMS= 0.2499 Dev= 0.14% S= 64.95 time= 15.14
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=  12.84
 isnewts> transition state is the same as number        5 energy=     -385.3758795415
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     991 steps. Energy=    -385.3900034       time=       2.37
 Minus side of path:                     989 steps. Energy=    -385.4900050       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3900034 0.14124E-01     -385.3758795 0.11413         -385.4900050   1.086   1.083  37.240   3.894
        Known (#10)                                             Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1077 Dev= 0.56% S= 6.55 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.09
 isnewts> transition state is the same as number        1 energy=     -386.3096981405
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     957 steps. Energy=    -386.3238373       time=       2.42
 Minus side of path:                     998 steps. Energy=    -386.4237956       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3238373 0.14139E-01     -386.3096981 0.11410         -386.4237956   1.071   1.069  37.688   3.847
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 9_U and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.6625 Dev= 4.08% S= 11.63 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.56

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     962 steps. Energy=    -388.8222621       time=       2.33
 Minus side of path:                     954 steps. Energy=    -386.4995560       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8222621  8.0939         -380.7283195  5.7712         -386.4995560  13.723  11.421   4.518  32.091
        Known (#9)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 8_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 283 RMS= 14.8006 Dev= 15.07% S= 49.42 time= 3.05
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.83

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     938 steps. Energy=    -389.3192516       time=       2.94
 Minus side of path:                     936 steps. Energy=    -389.2246214       time=       3.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3192516 0.11096         -389.2082947 0.16327E-01     -389.2246214   1.046   1.043  40.092   3.617
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.27446E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.62    13    14       16.68     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 13_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6579.255865    
 Double-ended search iterations= 1256 RMS= 1.1519 Dev= 0.10% S= 66.17 time= 29.52
 Following    1 images are candidates for TS:   13  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.21

 tryconnect> 175-iteration DNEB run for minima 1_S and 14_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 175 RMS= 8.1288 Dev= 9.52% S= 21.67 time= 1.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   9.98

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     887 steps. Energy=    -393.3898534       time=       2.17
 Minus side of path:                     873 steps. Energy=    -393.3898534       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.3898534  2.4577         -390.9321920  2.4577         -393.3898534   6.605   3.050  72.366   2.004
        *NEW* (Placed in 15)                                    Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.27506E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.66    14    13       16.83     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 14_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6579.255865    
 Double-ended search iterations= 1258 RMS= 5.0822 Dev= 0.10% S= 65.81 time= 29.42
 Following    2 images are candidates for TS:   10   14  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         72
 DNEB run yielded 2 true transition state(s) time=  19.86
 isnewts> transition state is the same as number       10 energy=     -380.7283194505
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     993 steps. Energy=    -385.3900034       time=       2.95
 Minus side of path:                     978 steps. Energy=    -386.3238373       time=       3.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3900034  2.0138         -383.3761874  2.9476         -386.3238373   6.571   5.796  24.671   5.877
        Known (#10)                                             Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     946 steps. Energy=    -386.4995560       time=       2.69
 Minus side of path:                     991 steps. Energy=    -388.8222621       time=       3.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4995560  5.7712         -380.7283195  8.0939         -388.8222621  13.739  11.433   4.520  32.082
        Known (#11)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 13_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 175 RMS= 10.1648 Dev= 24.48% S= 29.08 time= 1.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=   9.09

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     941 steps. Energy=    -390.0352879       time=       3.30
 Minus side of path:                    1124 steps. Energy=    -393.3898534       time=       5.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0352879  1.2782         -388.7570494  4.6328         -393.3898534  27.271  23.571   2.551  56.833
        *NEW* (Placed in 16)                                    Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=    0.29194E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.76     4     4        6.63    11     9       22.08    13    14       16.68     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 4_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      146.3563092    
 Double-ended search iterations= 702 RMS= 0.5031 Dev= 0.20% S= 65.49 time= 15.65
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   9.80
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     994 steps. Energy=    -385.4900050       time=       2.43
 Minus side of path:                     970 steps. Energy=    -386.4237956       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4900050  2.0138         -383.4762171  2.9476         -386.4237956   6.568   5.790  24.676   5.876
        Known (#7)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0889 Dev= 0.34% S= 6.65 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.89

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     937 steps. Energy=    -386.4995560       time=       2.71
 Minus side of path:                     960 steps. Energy=    -386.3238373       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4995560 0.31019         -386.1893648 0.13447         -386.3238373   7.427   6.634   2.641  54.906
        Known (#11)                                             Known (#4)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 9_U and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 210 RMS= 0.4031 Dev= 0.52% S= 22.24 time= 1.65
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   6.39

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     952 steps. Energy=    -389.2010634       time=       3.40
 Minus side of path:                     924 steps. Energy=    -389.1036620       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2010634 0.11283         -389.0882302 0.15432E-01     -389.1036620   1.026   1.023  39.330   3.687
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 14_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0337 Dev= 0.91% S= 18.77 time= 24.02
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     983 steps. Energy=    -389.6639145       time=       2.31
 Minus side of path:                     979 steps. Energy=    -389.3192516       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6639145  1.5217         -388.1422070  1.1770         -389.3192516  17.948  16.834   4.592  31.580
        Known (#1)                                              Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=    0.28010E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.84     5     6        4.52     3     9       14.90    17    18       15.97    13 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 5_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 665 RMS= 2.8004 Dev= 0.18% S= 66.48 time= 15.07
 Following    2 images are candidates for TS:    6   11  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  28.84
 isnewts> transition state is the same as number        5 energy=     -385.3758795415
 tryconnect> Will not repeat search for TS      1 same as TS      5

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0201 Dev= 0.11% S= 4.52 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.61

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     968 steps. Energy=    -386.4237956       time=       2.17
 Minus side of path:                     978 steps. Energy=    -386.4816607       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4237956 0.98633E-02     -386.4139323 0.67728E-01     -386.4816607   4.548   4.519   2.728  53.143
        Known (#3)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 9_U and 17_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.0607 Dev= 0.12% S= 14.92 time= 0.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     966 steps. Energy=    -389.2010634       time=       2.23
 Minus side of path:                     970 steps. Energy=    -388.9210682       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.2010634  1.2612         -387.9398648 0.98120         -388.9210682  15.597  15.175   1.893  76.610
        Known (#17)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 13_S and 18_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.0918 Dev= 0.13% S= 16.01 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.61
 isnewts> transition state is the same as number       18 energy=     -389.0882301715
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     934 steps. Energy=    -389.1036620       time=       2.12
 Minus side of path:                     948 steps. Energy=    -389.2010634       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1036620 0.15432E-01     -389.0882302 0.11283         -389.2010634   1.026   1.023  39.328   3.687
        Known (#18)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=    0.28638E+06
 decide> The unconnected minima in the chain and their distances are:
     2       65.60     6    17       16.06    13 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 6_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 665 RMS= 0.5364 Dev= 0.59% S= 66.86 time= 14.64
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  10.83
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> 140-iteration DNEB run for minima 13_S and 17_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 140 RMS= 0.1395 Dev= 0.32% S= 16.08 time= 0.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.33

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     953 steps. Energy=    -389.3192516       time=       2.20
 Minus side of path:                     943 steps. Energy=    -389.2010634       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.3192516 0.23660         -389.0826537 0.11841         -389.2010634  16.748  16.061   2.324  62.387
        Known (#13)                                             Known (#17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=    0.30462E+06
 decide> The unconnected minima in the chain and their distances are:
     2       67.29    12 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 12_S using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1315.012578    
 Double-ended search iterations= 933 RMS= 0.7625 Dev= 0.04% S= 68.22 time= 21.85
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   8.55
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.30487E+06
 decide> The unconnected minima in the chain and their distances are:
     2       67.30    11 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 11_S using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      407.7432022    
 Double-ended search iterations= 779 RMS= 0.9182 Dev= 0.09% S= 68.20 time= 18.30
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   9.28
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.30805E+06
 decide> The unconnected minima in the chain and their distances are:
     2       67.54     9 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 9_S using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9257.673709    
 Double-ended search iterations= 1227 RMS= 5.5712 Dev= 0.10% S= 68.43 time= 28.79
 Following    4 images are candidates for TS:    8   10   12   14  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):        112
 Converged to TS (number of iterations):         76
 DNEB run yielded 4 true transition state(s) time=  32.75
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     976 steps. Energy=    -385.4575716       time=       2.19
 Minus side of path:                     954 steps. Energy=    -386.3801683       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4575716  2.0140         -383.4435588  2.9366         -386.3801683   6.395   5.624  24.449   5.931
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     966 steps. Energy=    -386.3801683       time=       2.16
 Minus side of path:                     947 steps. Energy=    -386.3238373       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3801683 0.66975E-01     -386.3131935 0.10644E-01     -386.3238373   4.621   4.591   2.712  53.459
        Known (#20)                                             Known (#4)
 Unconnected minimum 20 found its way to S set.

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     963 steps. Energy=    -386.5966418       time=       2.21
 Minus side of path:                     968 steps. Energy=    -388.9210682       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5966418  5.7697         -380.8269853  8.0941         -388.9210682  13.720  11.421   4.512  32.137
        Known (#12)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=    0.27269E+06
 decide> The unconnected minima in the chain and their distances are:
     2       64.85    19 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 19_S using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 665 RMS= 0.3129 Dev= 0.39% S= 65.73 time= 14.60
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=  10.79
 isnewts> transition state is the same as number        5 energy=     -385.3758795415
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 20 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=    0.28227E+06
 decide> The unconnected minima in the chain and their distances are:
     2       65.60    20 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 20_S using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      196.1314519    
 Double-ended search iterations= 691 RMS= 0.7445 Dev= 0.32% S= 66.24 time= 15.20
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=  10.14
 isnewts> transition state is the same as number        1 energy=     -386.3096981407
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 20 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.30814E+06
 decide> The unconnected minima in the chain and their distances are:
     2       67.54     8 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 8_S using 20 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9257.673709    
 Double-ended search iterations= 1203 RMS= 4.3182 Dev= 0.12% S= 68.49 time= 28.61
 Following    2 images are candidates for TS:    9   13  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         73
 DNEB run yielded 2 true transition state(s) time=  16.25
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        1 energy=     -386.3096981408
 tryconnect> Will not repeat search for TS      2 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.36404E+06
 decide> The unconnected minima in the chain and their distances are:
     2       71.40    17 
 

 tryconnect> 735-iteration DNEB run for minima 2_F and 17_S using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13026.47659    
 Double-ended search iterations= 1407 RMS= 1.3866 Dev= 0.05% S= 72.70 time= 35.91
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   6.55
 isnewts> transition state is the same as number       26 energy=     -380.8269852762
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     961 steps. Energy=    -386.5966418       time=       2.16
 Minus side of path:                     969 steps. Energy=    -388.9210682       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5966418  5.7697         -380.8269853  8.0941         -388.9210682  13.720  11.421   4.511  32.146
        Known (#12)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 20 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.36472E+06
 decide> The unconnected minima in the chain and their distances are:
     2       71.45    18 
 

 tryconnect> 735-iteration DNEB run for minima 2_F and 18_S using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13026.47659    
 Double-ended search iterations= 1380 RMS= 6.8385 Dev= 0.09% S= 72.38 time= 34.58
 Following    3 images are candidates for TS:    9   13   15  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         78
 Converged to TS (number of iterations):         69
 DNEB run yielded 3 true transition state(s) time=  22.13
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       26 energy=     -380.8269852762
 tryconnect> Will not repeat search for TS      3 same as TS     26

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     969 steps. Energy=    -385.9493923       time=       2.13
 Minus side of path:                     972 steps. Energy=    -386.0463299       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9493923 0.15352E-01     -385.9340403 0.11229         -386.0463299   1.030   1.027  39.762   3.647
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 22 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=    0.19074E+06
 decide> The unconnected minima in the chain and their distances are:
     2       57.44    21    22       10.60     6 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 21_U using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 595 RMS= 0.2964 Dev= 0.44% S= 58.26 time= 11.55
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=  10.50
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> 105-iteration DNEB run for minima 6_S and 22_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.1103 Dev= 1.53% S= 10.60 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.71

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     973 steps. Energy=    -386.0463299       time=       2.14
 Minus side of path:                     995 steps. Energy=    -386.4816607       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0463299 0.15572E-01     -386.0307581 0.45090         -386.4816607  10.775  10.600   1.362 106.447
        Known (#22)                                             Known (#6)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=    0.18972E+06
 decide> The unconnected minima in the chain and their distances are:
     2       57.46    22 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 22_S using 17 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 595 RMS= 1.0164 Dev= 0.63% S= 58.08 time= 11.53
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  10.11
 isnewts> transition state is the same as number        3 energy=     -383.4762170634
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=    0.37910E+06
 decide> The unconnected minima in the chain and their distances are:
     2       57.44    21 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 21_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.2433 Dev= 0.95% S= 60.14 time= 21.08
 Following    2 images are candidates for TS:    4    9  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=   7.54

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     970 steps. Energy=    -384.2695727       time=       1.99
 Minus side of path:                     998 steps. Energy=    -385.2015192       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2695727  2.0150         -382.2545429  2.9470         -385.2015192   6.563   5.779  23.847   6.081
        Known (#2)                                              *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to F set.

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1009 steps. Energy=    -384.9251102       time=       2.13
 Minus side of path:                    1035 steps. Energy=    -385.2015192       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9251102  1.2517         -383.6733646  1.5282         -385.2015192  10.724  10.565   1.833  79.090
        *NEW* (Placed in 24)                                    Known (#23)
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 24 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=    0.12878E+06
 decide> The unconnected minima in the chain and their distances are:
    24       50.50    21 
 

 tryconnect> 525-iteration DNEB run for minima 21_S and 24_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 525 RMS= 0.2023 Dev= 0.29% S= 51.29 time= 9.11
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=  11.87

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     962 steps. Energy=    -385.0176882       time=       2.21
 Minus side of path:                     966 steps. Energy=    -386.6327956       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0176882  1.8021         -383.2155814  3.4172         -386.6327956  11.778  10.348   6.433  22.541
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 26 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=    0.12920E+06
 decide> The unconnected minima in the chain and their distances are:
    24       50.55    22 
 

 tryconnect> 525-iteration DNEB run for minima 22_S and 24_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 525 RMS= 0.3525 Dev= 0.78% S= 51.44 time= 9.09
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   7.99

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                    1240 steps. Energy=    -386.6327956       time=       3.36
 Minus side of path:                     992 steps. Energy=    -385.9493923       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6327956  3.8714         -382.7614180  3.1880         -385.9493923  27.327  23.659   2.076  69.842
        Known (#26)                                             Known (#21)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 26 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=    0.17294E+06
 decide> The unconnected minima in the chain and their distances are:
    23       55.71    21 
 

 tryconnect> 560-iteration DNEB run for minima 21_S and 23_F using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 560 RMS= 0.3842 Dev= 0.20% S= 56.31 time= 10.33
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        227
 DNEB run yielded 1 true transition state(s) time=  24.45

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                    1750 steps. Energy=    -386.4237956       time=       6.54
 Minus side of path:                    1082 steps. Energy=    -384.5861910       time=       2.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4237956  6.2037         -380.2201248  4.3661         -384.5861910  69.315  56.815   2.971  48.806
        Known (#3)                                              *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 27 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=    0.17312E+06
 decide> The unconnected minima in the chain and their distances are:
    23       55.73    22 
 

 tryconnect> 560-iteration DNEB run for minima 22_S and 23_F using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      29.25260720    
 Double-ended search iterations= 560 RMS= 0.1971 Dev= 0.39% S= 56.57 time= 10.31
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  10.47
 isnewts> transition state is the same as number        1 energy=     -386.3096981408
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 27 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=    0.18130E+06
 decide> The unconnected minima in the chain and their distances are:
    24       56.60    26 
 

 tryconnect> 560-iteration DNEB run for minima 24_F and 26_S using 16 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 560 RMS= 0.2221 Dev= 0.36% S= 57.37 time= 10.45
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=   9.38

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                    1396 steps. Energy=    -386.8923831       time=       4.14
 Minus side of path:                    1161 steps. Energy=    -384.9251102       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8923831  2.7065         -384.1859150 0.73920         -384.9251102  63.557  56.161   1.729  83.853
        *NEW* (Placed in 28)                                    Known (#24)
 Unconnected minimum 28 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 28 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     228.67    
 decide> The unconnected minima in the chain and their distances are:
    28        6.12    26 
 

 tryconnect> 70-iteration DNEB run for minima 26_S and 28_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.1243 Dev= 0.57% S= 6.13 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     947 steps. Energy=    -386.6327956       time=       2.13
 Minus side of path:                     965 steps. Energy=    -386.8923831       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6327956 0.16357         -386.4692302 0.42315         -386.8923831   6.335   6.115   3.008  48.213
        Known (#26)                                             Known (#28)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  19     -389.6639145  1.5217        -388.1422070  1.1770        -389.3192516  17.948  16.834   4.592  31.580
  23     -389.3192516 0.23660        -389.0826537 0.11841        -389.2010634  16.748  16.061   2.324  62.387
  21     -389.2010634  1.2612        -387.9398648 0.98120        -388.9210682  15.597  15.175   1.893  76.610
  26     -388.9210682  8.0941        -380.8269853  5.7697        -386.5966418  13.720  11.421   4.512  32.137
   6     -386.5966418 0.11241        -386.4842288 0.15327E-01    -386.4995560   1.028   1.025  39.141   3.705
  17     -386.4995560 0.31019        -386.1893648 0.13447        -386.3238373   7.427   6.634   2.641  54.906
   1     -386.3238373 0.14139E-01    -386.3096981 0.11410        -386.4237956   1.071   1.069  37.688   3.847
  20     -386.4237956 0.98633E-02    -386.4139323 0.67728E-01    -386.4816607   4.548   4.519   2.728  53.143
  29     -386.4816607 0.45090        -386.0307581 0.15572E-01    -386.0463299  10.775  10.600   1.362 106.447
  28     -386.0463299 0.11229        -385.9340403 0.15352E-01    -385.9493923   1.030   1.027  39.762   3.647
  33     -385.9493923  3.1880        -382.7614180  3.8714        -386.6327956  27.327  23.659   2.076  69.842
  36     -386.6327956 0.16357        -386.4692302 0.42315        -386.8923831   6.335   6.115   3.008  48.213
  35     -386.8923831  2.7065        -384.1859150 0.73920        -384.9251102  63.557  56.161   1.729  83.853
  31     -384.9251102  1.2517        -383.6733646  1.5282        -385.2015192  10.724  10.565   1.833  79.090
  30     -385.2015192  2.9470        -382.2545429  2.0150        -384.2695727   6.563   5.779  23.847   6.081

 Number of TS in the path       =     15
 Number of cycles               =     26

 Elapsed time=                              1203.34
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            590296 time=         685.16 %= 56.9
 OPTIM> # of energy+gradient+Hessian calls=      3756 time=          15.93 %=  1.3
