
 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)@comp35.ch.
                 Created on  5/28/12 at 13: 9:10 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.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -385.8946338     RMS force=    0.8767091115E-06
 OPTIM> Final energy  =    -387.1446599     RMS force=    0.8309702819E-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=     11477.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.56     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2792 Dev= 2.25% S= 25.89 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=   8.79

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1070 steps. Energy=    -385.8946338       time=       2.97
 Minus side of path:                    1142 steps. Energy=    -390.1326012       time=       4.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8946338  4.0045         -381.8901695  8.2424         -390.1326012  40.313  31.387   4.627  31.339
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     22954.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.56     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.0767 Dev= 4.37% S= 28.11 time= 25.55
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   7.87

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1221 steps. Energy=    -390.1326012       time=       5.57
 Minus side of path:                     963 steps. Energy=    -384.7850336       time=       3.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1326012  9.1310         -381.0016494  3.7834         -384.7850336  33.111  29.631   3.971  36.516
        Known (#3)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     9247.0    
 decide> The unconnected minima in the chain and their distances are:
     2       20.99     4 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 4_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0780 Dev= 0.73% S= 22.58 time= 1.93
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   8.00

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     909 steps. Energy=    -386.9056522       time=       2.97
 Minus side of path:                     946 steps. Energy=    -385.9239400       time=       3.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9056522  1.3189         -385.5867816 0.33716         -385.9239400  11.539  11.402   3.884  37.337
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     9455.9    
 decide> The unconnected minima in the chain and their distances are:
     2       10.92     5     5       20.13     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0626 Dev= 0.07% S= 11.02 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.48

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     941 steps. Energy=    -386.9056522       time=       3.18
 Minus side of path:                     947 steps. Energy=    -387.1446599       time=       3.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9056522  1.2199         -385.6857351  1.4589         -387.1446599  13.355  10.920   2.498  58.056
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 4_S and 5_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4857 Dev= 0.26% S= 21.05 time= 1.92
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   9.42
 isnewts> transition state is the same as number        3 energy=     -385.5867816264
 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:                     931 steps. Energy=    -386.9056522       time=       3.11
 Minus side of path:                     964 steps. Energy=    -385.9239400       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9056522  1.3189         -385.5867816 0.33716         -385.9239400  11.542  11.404   3.849  37.668
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     8687.3    
 decide> The unconnected minima in the chain and their distances are:
     5       20.56     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 5_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3417 Dev= 2.10% S= 33.12 time= 1.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        171
 DNEB run yielded 1 true transition state(s) time=  16.52

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     920 steps. Energy=    -389.6337732       time=       3.18
 Minus side of path:                     885 steps. Energy=    -388.1272167       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6337732  2.0579         -387.5759057 0.55131         -388.1272167   6.636   6.341   5.008  28.955
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     11703.    
 decide> The unconnected minima in the chain and their distances are:
     6       22.70     4 
 

 tryconnect> 210-iteration DNEB run for minima 4_S and 6_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0636 Dev= 0.09% S= 23.31 time= 1.85
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.77

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     983 steps. Energy=    -385.9239400       time=       2.64
 Minus side of path:                    1251 steps. Energy=    -387.9694160       time=       6.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400  1.8754         -384.0485832  3.9208         -387.9694160  28.653  22.295   3.289  44.081
        Known (#6)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     13873.    
 decide> The unconnected minima in the chain and their distances are:
     6       24.03     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 6_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.2822 Dev= 1.04% S= 34.65 time= 2.50
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  13.51

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1032 steps. Energy=    -388.0073289       time=       3.81
 Minus side of path:                    1682 steps. Energy=    -400.2492464       time=       9.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0073289  5.0267         -382.9806671  17.269         -400.2492464  53.101  35.245   2.760  52.530
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     16309.    
 decide> The unconnected minima in the chain and their distances are:
     5       20.13     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.0497 Dev= 2.39% S= 21.76 time= 25.81
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.88
 isnewts> transition state is the same as number        7 energy=     -384.0485832272
 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:                     953 steps. Energy=    -385.9239400       time=       3.22
 Minus side of path:                    1240 steps. Energy=    -387.9694160       time=       5.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9239400  1.8754         -384.0485832  3.9208         -387.9694160  28.651  22.292   3.293  44.039
        Known (#6)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     17375.    
 decide> The unconnected minima in the chain and their distances are:
     5       20.56     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0985 Dev= 4.22% S= 54.13 time= 24.93
 Following    3 images are candidates for TS:    5   13   21  
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):        158
 Converged to TS (number of iterations):         32
 DNEB run yielded 3 true transition state(s) time=  31.07
 isnewts> transition state is the same as number        6 energy=     -387.5759057365
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        7 energy=     -384.0485832275
 tryconnect> Will not repeat search for TS      3 same as TS      7

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     987 steps. Energy=    -390.3109461       time=       3.91
 Minus side of path:                     954 steps. Energy=    -387.7418332       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3109461  2.6437         -387.6672768 0.74556E-01     -387.7418332  22.789  21.335   1.902  76.223
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     895 steps. Energy=    -388.1272167       time=       2.59
 Minus side of path:                     895 steps. Energy=    -389.6337732       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167 0.55131         -387.5759057  2.0579         -389.6337732   6.636   6.341   5.008  28.955
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     11020.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78    13    13       21.09     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.7238 Dev= 0.45% S= 21.97 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   7.63

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     945 steps. Energy=    -388.8374419       time=       2.45
 Minus side of path:                     955 steps. Energy=    -386.7456684       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8374419  2.3269         -386.5105003 0.23517         -386.7456684  11.382  10.865   5.068  28.613
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.6949 Dev= 0.09% S= 21.51 time= 1.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  10.18
 isnewts> transition state is the same as number       10 energy=     -387.6672768090
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     947 steps. Energy=    -390.3109461       time=       2.51
 Minus side of path:                     947 steps. Energy=    -387.7418332       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3109461  2.6437         -387.6672768 0.74556E-01     -387.7418332  22.789  21.334   1.909  75.968
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     11534.    
 decide> The unconnected minima in the chain and their distances are:
     5       12.21    13    13       21.34     4 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 1.3777 Dev= 0.90% S= 18.99 time= 0.51
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.94

 tryconnect> 210-iteration DNEB run for minima 4_S and 13_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.2909 Dev= 1.77% S= 27.82 time= 1.84
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.94

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1921 steps. Energy=    -396.0868822       time=      13.57
 Minus side of path:                     942 steps. Energy=    -384.7850336       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.0868822  11.533         -384.5534930 0.23154         -384.7850336  49.936  46.785   2.231  64.995
        *NEW* (Placed in 16)                                    Known (#4)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     11575.    
 decide> The unconnected minima in the chain and their distances are:
     6       12.85    13    12       21.14    16 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.5507 Dev= 0.70% S= 17.65 time= 0.55
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  30.08

 tryconnect> 210-iteration DNEB run for minima 12_U and 16_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.5681 Dev= 1.27% S= 24.23 time= 2.12
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   6.44

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     816 steps. Energy=    -395.9616263       time=       3.13
 Minus side of path:                     819 steps. Energy=    -395.9855734       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.9616263 0.25499E-01     -395.9361278 0.49446E-01     -395.9855734   1.562   1.552   4.004  36.214
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     11048.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.78    13    12       18.62    17    18       10.97    16 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 13_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 2.4665 Dev= 5.16% S= 31.18 time= 26.64
 Following    2 images are candidates for TS:    7   14  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):        239
 DNEB run yielded 2 true transition state(s) time=  26.30
 isnewts> transition state is the same as number        7 energy=     -384.0485832275
 tryconnect> Will not repeat search for TS      1 same as TS      7

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     959 steps. Energy=    -385.5363080       time=       3.69
 Minus side of path:                    1494 steps. Energy=    -388.1272167       time=       8.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5363080 0.97948         -384.5568310  3.5704         -388.1272167  44.972  43.157   1.942  74.674
        *NEW* (Placed in 19)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 12_U and 17_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0917 Dev= 0.43% S= 19.14 time= 1.49
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.80

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     928 steps. Energy=    -393.5344524       time=       3.66
 Minus side of path:                     913 steps. Energy=    -390.3109461       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.5344524  3.7620         -389.7724908 0.53846         -390.3109461  10.578   9.575   3.303  43.902
        *NEW* (Placed in 20)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 16_S and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.5233 Dev= 1.43% S= 16.07 time= 0.61
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.06
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     8102.9    
 decide> The unconnected minima in the chain and their distances are:
     5       12.21    13    20       14.52    17    17       11.20    16 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 13_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.1919 Dev= 6.15% S= 31.65 time= 25.70
 Following    2 images are candidates for TS:    6   15  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         86
 DNEB run yielded 2 true transition state(s) time=  11.11
 isnewts> transition state is the same as number        3 energy=     -385.5867816277
 tryconnect> Will not repeat search for TS      1 same as TS      3

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     899 steps. Energy=    -388.0372097       time=       2.06
 Minus side of path:                     980 steps. Energy=    -387.7418332       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0372097  1.4292         -386.6080299  1.1338         -387.7418332  17.841  15.356   3.499  41.444
        *NEW* (Placed in 21)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 17_U and 20_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0699 Dev= 0.05% S= 14.63 time= 0.91
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   6.02

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     867 steps. Energy=    -395.9855734       time=       2.08
 Minus side of path:                     861 steps. Energy=    -398.8009883       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.9855734 0.40871         -395.5768604  3.2241         -398.8009883   9.941   9.483   4.671  31.040
        Known (#18)                                             *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 16_S and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 3.4160 Dev= 1.24% S= 16.32 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.89
 isnewts> transition state is the same as number       15 energy=     -395.9361277885
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     820 steps. Energy=    -395.9616263       time=       1.92
 Minus side of path:                     831 steps. Energy=    -395.9855734       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.9616263 0.25499E-01     -395.9361278 0.49446E-01     -395.9855734   1.562   1.552   4.004  36.214
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     6705.2    
 decide> The unconnected minima in the chain and their distances are:
     9        1.73     8     8       12.56    21    20       16.77    16 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0188 Dev= 0.08% S= 1.74 time= 0.24
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.61

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     850 steps. Energy=    -387.9694160       time=       1.97
 Minus side of path:                     850 steps. Energy=    -388.1272167       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9694160 0.50960E-02     -387.9643200 0.16290         -388.1272167   1.731   1.728   4.857  29.854
        Known (#9)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_F and 21_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3740 Dev= 0.30% S= 14.13 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   4.70

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     881 steps. Energy=    -389.4532379       time=       2.03
 Minus side of path:                     905 steps. Energy=    -388.0372097       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4532379  3.7304         -385.7228626  2.3143         -388.0372097  17.345  14.189   6.740  21.515
        *NEW* (Placed in 23)                                    Known (#21)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 16_S and 20_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1484 Dev= 0.23% S= 19.20 time= 1.38
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   5.79

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     881 steps. Energy=    -393.7580667       time=       2.12
 Minus side of path:                     916 steps. Energy=    -397.0998180       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7580667 0.76303E-01     -393.6817634  3.4181         -397.0998180   7.759   7.475   6.982  20.767
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 25 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      4 missing connections, weight=     3325.9    
 decide> The unconnected minima in the chain and their distances are:
     8        4.49    23    20        7.36    24    25        7.82    22    22       13.31    16 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1473 Dev= 0.07% S= 4.51 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.75

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     860 steps. Energy=    -388.1272167       time=       1.95
 Minus side of path:                     883 steps. Energy=    -389.4532379       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1272167 0.20610         -387.9211179  1.5321         -389.4532379   4.953   4.486   9.339  15.526
        Known (#8)                                              Known (#23)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 20_F and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0525 Dev= 0.05% S= 7.38 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   7.64

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     884 steps. Energy=    -396.3066984       time=       2.21
 Minus side of path:                     904 steps. Energy=    -393.5344524       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.3066984  3.8879         -392.4187934  1.1157         -393.5344524  20.728  16.504   4.529  32.015
        *NEW* (Placed in 26)                                    Known (#20)
 Unconnected minimum 26 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 22_U and 25_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0608 Dev= 0.02% S= 7.85 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.19

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     795 steps. Energy=    -397.0998180       time=       1.81
 Minus side of path:                     917 steps. Energy=    -398.8009883       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.0998180 0.67293E-02     -397.0930888  1.7079         -398.8009883   8.080   7.822   2.864  50.637
        Known (#25)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 16_S and 22_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.4675 Dev= 1.68% S= 16.85 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.57

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     891 steps. Energy=    -399.1587041       time=       2.17
 Minus side of path:                     840 steps. Energy=    -397.8176230       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.1587041  1.3756         -397.7831029 0.34520E-01     -397.8176230   2.834   2.684  14.456  10.031
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 28 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     2449.7    
 decide> The unconnected minima in the chain and their distances are:
    26       13.48    16 
 

 tryconnect> 140-iteration DNEB run for minima 16_S and 26_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 1.8421 Dev= 1.70% S= 18.93 time= 0.91
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.03

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     702 steps. Energy=    -396.3066984       time=       1.53
 Minus side of path:                     702 steps. Energy=    -396.2833151       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.3066984 0.42210E-01     -396.2644883 0.18827E-01     -396.2833151   0.818   0.812  10.357  14.000
        Known (#26)                                             *NEW* (Placed in 29)
 Unconnected minimum 29 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 29 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     2417.8    
 decide> The unconnected minima in the chain and their distances are:
    29       13.42    16 
 

 tryconnect> 140-iteration DNEB run for minima 16_S and 29_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.3624 Dev= 1.00% S= 18.92 time= 0.91
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   4.58

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     801 steps. Energy=    -395.9761130       time=       1.83
 Minus side of path:                     814 steps. Energy=    -395.9855734       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.9761130 0.29609E-01     -395.9465041 0.39069E-01     -395.9855734   1.443   1.437   5.047  28.730
        *NEW* (Placed in 30)                                    Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 30 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     1702.3    
 decide> The unconnected minima in the chain and their distances are:
    26        6.80    17    30       11.16    16 
 

 tryconnect> 70-iteration DNEB run for minima 17_U and 26_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0384 Dev= 0.01% S= 6.80 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     745 steps. Energy=    -396.3066984       time=       1.65
 Minus side of path:                     745 steps. Energy=    -395.9616263       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.3066984 0.34806         -395.9586381 0.29883E-02     -395.9616263   6.891   6.796   5.010  28.940
        Known (#26)                                             Known (#17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 16_S and 30_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.6114 Dev= 2.21% S= 15.79 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   6.68

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     893 steps. Energy=    -397.5319843       time=       2.15
 Minus side of path:                     884 steps. Energy=    -396.0868822       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5319843  1.5554         -395.9765516 0.11033         -396.0868822   8.143   7.670   4.627  31.335
        *NEW* (Placed in 31)                                    Known (#16)
 Unconnected minimum 31 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 31 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     2483.6    
 decide> The unconnected minima in the chain and their distances are:
    22       13.54    31 
 

 tryconnect> 140-iteration DNEB run for minima 22_F and 31_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.3335 Dev= 1.22% S= 17.36 time= 0.92
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=   8.75

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     790 steps. Energy=    -402.1698245       time=       1.81
 Minus side of path:                     745 steps. Energy=    -402.0675107       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -402.1698245 0.10566         -402.0641694 0.33414E-02     -402.0675107   1.042   1.039   6.767  21.427
        *NEW* (Placed in 32)                                    *NEW* (Placed in 33)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 33 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      2 missing connections, weight=     2102.7    
 decide> The unconnected minima in the chain and their distances are:
    22        6.31    33    33       12.28    31 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 33_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1912 Dev= 0.20% S= 6.53 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.78
 isnewts> transition state is the same as number       32 energy=     -402.0641693531
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     734 steps. Energy=    -402.0675107       time=       1.64
 Minus side of path:                     791 steps. Energy=    -402.1698245       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -402.0675107 0.33414E-02     -402.0641694 0.10566         -402.1698245   1.042   1.039   6.774  21.406
        Known (#33)                                             Known (#32)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 31_S and 33_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 1.0858 Dev= 0.79% S= 16.66 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.39

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     869 steps. Energy=    -402.0675107       time=       2.08
 Minus side of path:                     889 steps. Energy=    -402.4519045       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -402.0675107  2.7367         -399.3308053  3.1211         -402.4519045  17.001  10.269  20.361   7.121
        Known (#33)                                             *NEW* (Placed in 34)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 34 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      2 missing connections, weight=     540.85    
 decide> The unconnected minima in the chain and their distances are:
    22        6.41    32    34        6.52    31 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 32_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4298 Dev= 0.41% S= 6.63 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   4.80
 isnewts> transition state is the same as number       32 energy=     -402.0641693530
 tryconnect> Will not repeat search for TS      1 same as TS     32

 tryconnect> 70-iteration DNEB run for minima 31_S and 34_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1343 Dev= 0.20% S= 6.65 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     825 steps. Energy=    -402.4519045       time=       1.91
 Minus side of path:                     809 steps. Energy=    -399.8001545       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -402.4519045  2.9473         -399.5045864 0.29557         -399.8001545   7.004   6.614  10.405  13.936
        Known (#34)                                             *NEW* (Placed in 35)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 35 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      2 missing connections, weight=     513.24    
 decide> The unconnected minima in the chain and their distances are:
    22        6.31    33    35        2.22    31 
 

 tryconnect> 490-iteration DNEB run for minima 22_F and 33_U using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1365657147    
 Double-ended search iterations= 490 RMS= 0.0092 Dev= 4.49% S= 9.81 time= 10.69
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.12

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     779 steps. Energy=    -400.5452449       time=       1.77
 Minus side of path:                     901 steps. Energy=    -402.0675107       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -400.5452449 0.52484E-01     -400.4927610  1.5747         -402.0675107   6.564   6.100   7.096  20.434
        *NEW* (Placed in 36)                                    Known (#33)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 31_S and 35_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3112 Dev= 0.51% S= 2.38 time= 0.27
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     858 steps. Energy=    -399.8001545       time=       2.02
 Minus side of path:                     809 steps. Energy=    -397.5319843       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.8001545  2.2694         -397.5307236 0.12607E-02     -397.5319843   2.429   2.217  25.018   5.796
        Known (#35)                                             Known (#31)
 Unconnected minimum 35 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 36 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      1 missing connections, weight=     9.0727    
 decide> The unconnected minima in the chain and their distances are:
    22        2.09    36 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 36_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0972 Dev= 0.07% S= 2.18 time= 0.28
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     850 steps. Energy=    -400.5452449       time=       2.01
 Minus side of path:                     835 steps. Energy=    -398.8009883       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -400.5452449  1.7814         -398.7638505 0.37138E-01     -398.8009883   2.296   2.086  38.523   3.764
        Known (#36)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -385.8946338  4.0045        -381.8901695  8.2424        -390.1326012  40.313  31.387   4.627  31.339
   2     -390.1326012  9.1310        -381.0016494  3.7834        -384.7850336  33.111  29.631   3.971  36.516
  14     -384.7850336 0.23154        -384.5534930  11.533        -396.0868822  49.936  46.785   2.231  64.995
  31     -396.0868822 0.11033        -395.9765516  1.5554        -397.5319843   8.143   7.670   4.627  31.335
  37     -397.5319843 0.12607E-02    -397.5307236  2.2694        -399.8001545   2.429   2.217  25.018   5.796
  35     -399.8001545 0.29557        -399.5045864  2.9473        -402.4519045   7.004   6.614  10.405  13.936
  34     -402.4519045  3.1211        -399.3308053  2.7367        -402.0675107  17.001  10.269  20.361   7.121
  36     -402.0675107  1.5747        -400.4927610 0.52484E-01    -400.5452449   6.564   6.100   7.096  20.434
  38     -400.5452449  1.7814        -398.7638505 0.37138E-01    -398.8009883   2.296   2.086  38.523   3.764
  19     -398.8009883  3.2241        -395.5768604 0.40871        -395.9855734   9.941   9.483   4.671  31.040
  15     -395.9855734 0.49446E-01    -395.9361278 0.25499E-01    -395.9616263   1.562   1.552   4.004  36.214
  30     -395.9616263 0.29883E-02    -395.9586381 0.34806        -396.3066984   6.891   6.796   5.010  28.940
  25     -396.3066984  3.8879        -392.4187934  1.1157        -393.5344524  20.728  16.504   4.529  32.015
  17     -393.5344524  3.7620        -389.7724908 0.53846        -390.3109461  10.578   9.575   3.303  43.902
  10     -390.3109461  2.6437        -387.6672768 0.74556E-01    -387.7418332  22.789  21.335   1.902  76.223
  18     -387.7418332  1.1338        -386.6080299  1.4292        -388.0372097  17.841  15.356   3.499  41.444
  22     -388.0372097  2.3143        -385.7228626  3.7304        -389.4532379  17.345  14.189   6.740  21.515
  24     -389.4532379  1.5321        -387.9211179 0.20610        -388.1272167   4.953   4.486   9.339  15.526
  21     -388.1272167 0.16290        -387.9643200 0.50960E-02    -387.9694160   1.731   1.728   4.857  29.854
   7     -387.9694160  3.9208        -384.0485832  1.8754        -385.9239400  28.653  22.295   3.289  44.081
   3     -385.9239400 0.33716        -385.5867816  1.3189        -386.9056522  11.539  11.402   3.884  37.337
   4     -386.9056522  1.2199        -385.6857351  1.4589        -387.1446599  13.355  10.920   2.498  58.056

 Number of TS in the path       =     22
 Number of cycles               =     24

 Elapsed time=                               751.89
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            238273 time=         332.87 %= 44.3
 OPTIM> # of energy+gradient+Hessian calls=      3575 time=          17.26 %=  2.3
