
 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)@comp33.ch.
                 Created on  5/28/12 at 12:44:10 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -366.7851496     RMS force=    0.8055963618E-06
 OPTIM> Final energy  =    -391.6057956     RMS force=    0.8782856708E-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=    0.12862E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 525 RMS= 0.2632 Dev= 4.14% S= 69.32 time= 10.59
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         75
 Converged to TS (number of iterations):        129
 DNEB run yielded 2 true transition state(s) time=  18.34

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     990 steps. Energy=    -366.6768294       time=       3.33
 Minus side of path:                    1001 steps. Energy=    -367.6248705       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.6768294  1.1613         -365.5155313  2.1093         -367.6248705  14.467  13.564   3.742  38.747
        *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:                    1419 steps. Energy=    -390.9884316       time=       6.51
 Minus side of path:                    1240 steps. Energy=    -382.4815302       time=       4.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.9884316  11.898         -379.0904227  3.3911         -382.4815302  67.097  49.424   3.154  45.973
        *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      4 steps with      3 missing connections, weight=     4537.7    
 decide> The unconnected minima in the chain and their distances are:
     2        5.83     5     6       16.20     3     3        4.41     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6021 Dev= 0.10% S= 5.89 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   4.04

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     966 steps. Energy=    -391.6057956       time=       3.23
 Minus side of path:                     969 steps. Energy=    -390.9884316       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6057956 0.94679         -390.6590047 0.32943         -390.9884316   6.175   5.833   3.010  48.173
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_U and 6_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.6416 Dev= 0.42% S= 18.62 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.41
 isnewts> transition state is the same as number        1 energy=     -365.5155313468
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1011 steps. Energy=    -366.6768294       time=       2.65
 Minus side of path:                    1016 steps. Energy=    -367.6248705       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.6768294  1.1613         -365.5155313  2.1093         -367.6248705  14.467  13.564   3.736  38.806
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0815 Dev= 0.10% S= 4.46 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.25

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     979 steps. Energy=    -366.7851496       time=       2.39
 Minus side of path:                     961 steps. Energy=    -366.6768294       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.7851496 0.70426         -366.0808933 0.59594         -366.6768294   4.514   4.405   7.487  19.368
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4763.7    
 decide> The unconnected minima in the chain and their distances are:
     6       16.83     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2339 Dev= 3.73% S= 20.33 time= 1.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        225
 DNEB run yielded 1 true transition state(s) time=  18.43

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     977 steps. Energy=    -366.7851496       time=       3.45
 Minus side of path:                    1138 steps. Energy=    -373.4028417       time=       3.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.7851496 0.31915         -366.4659970  6.9368         -373.4028417  27.733  26.669   2.574  56.334
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6395.8    
 decide> The unconnected minima in the chain and their distances are:
     6       18.56     4 
 

 tryconnect> 175-iteration DNEB run for minima 4_S and 6_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.5569 Dev= 1.10% S= 21.05 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.60

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     902 steps. Energy=    -367.6248705       time=       2.29
 Minus side of path:                     972 steps. Energy=    -367.7898761       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.6248705 0.26467E-03     -367.6246058 0.16527         -367.7898761   2.777   2.771   2.382  60.882
        Known (#4)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     8465.3    
 decide> The unconnected minima in the chain and their distances are:
     6       20.38     8 
 

 tryconnect> 210-iteration DNEB run for minima 6_F and 8_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.2371 Dev= 1.26% S= 23.51 time= 1.72
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.16
 isnewts> transition state is the same as number        7 energy=     -367.6246058053
 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:                     917 steps. Energy=    -367.6248705       time=       2.10
 Minus side of path:                     967 steps. Energy=    -367.7898761       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.6248705 0.26467E-03     -367.6246058 0.16527         -367.7898761   2.777   2.771   2.381  60.890
        Known (#4)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     8507.5    
 decide> The unconnected minima in the chain and their distances are:
     6       16.20     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.5479 Dev= 5.12% S= 23.22 time= 25.56
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   7.61

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1142 steps. Energy=    -380.1232286       time=       5.22
 Minus side of path:                    1531 steps. Energy=    -375.4266014       time=       6.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1232286  16.925         -363.1985240  12.228         -375.4266014  50.769  38.262   2.122  68.322
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     9527.3    
 decide> The unconnected minima in the chain and their distances are:
     6       16.83     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.1496 Dev= 4.94% S= 24.82 time= 25.11
 Following    2 images are candidates for TS:    4   18  
 Converged to TS (number of iterations):         50
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=  12.62

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1081 steps. Energy=    -380.3923167       time=       4.02
 Minus side of path:                    1472 steps. Energy=    -375.5292990       time=       7.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3923167  17.198         -363.1938700  12.335         -375.5292990  51.700  37.683   2.165  66.961
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     956 steps. Energy=    -382.4815302       time=       2.60
 Minus side of path:                     952 steps. Energy=    -382.3908164       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.4815302 0.77755         -381.7039765 0.68684         -382.3908164   4.170   3.975   9.146  15.855
        Known (#6)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4240.7    
 decide> The unconnected minima in the chain and their distances are:
    13       16.19     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 13_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 1.0863 Dev= 0.60% S= 18.59 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   6.44

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     971 steps. Energy=    -366.7851496       time=       3.48
 Minus side of path:                     985 steps. Energy=    -367.5960806       time=       4.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.7851496  1.2301         -365.5550105  2.0411         -367.5960806  14.217  13.417   3.907  37.115
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4552.0    
 decide> The unconnected minima in the chain and their distances are:
    13       16.57     3 
 

 tryconnect> 140-iteration DNEB run for minima 3_S and 13_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.3657 Dev= 1.63% S= 18.73 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.59
 isnewts> transition state is the same as number        1 energy=     -365.5155313468
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5721.0    
 decide> The unconnected minima in the chain and their distances are:
    13       17.89    14 
 

 tryconnect> 175-iteration DNEB run for minima 13_F and 14_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.3681 Dev= 0.37% S= 20.31 time= 1.14
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.57

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     938 steps. Energy=    -367.5960806       time=       2.89
 Minus side of path:                     962 steps. Energy=    -367.7286525       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.5960806 0.59938E-02     -367.5900868 0.13857         -367.7286525   3.025   3.014   2.664  54.433
        Known (#14)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6098.9    
 decide> The unconnected minima in the chain and their distances are:
     6       18.27    14 
 

 tryconnect> 175-iteration DNEB run for minima 6_F and 14_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.6923 Dev= 2.44% S= 21.23 time= 1.21
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   6.66
 isnewts> transition state is the same as number       13 energy=     -367.5900867916
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     971 steps. Energy=    -367.5960806       time=       2.56
 Minus side of path:                     967 steps. Energy=    -367.7286525       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -367.5960806 0.59938E-02     -367.5900868 0.13857         -367.7286525   3.025   3.014   2.664  54.434
        Known (#14)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     6990.6    
 decide> The unconnected minima in the chain and their distances are:
    13       19.12     4 
 

 tryconnect> 175-iteration DNEB run for minima 4_S and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.3758 Dev= 2.07% S= 21.86 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.54
 isnewts> transition state is the same as number        7 energy=     -367.6246058053
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7424.6    
 decide> The unconnected minima in the chain and their distances are:
    13       19.51    15 
 

 tryconnect> 175-iteration DNEB run for minima 13_F and 15_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.3343 Dev= 1.17% S= 22.33 time= 1.13
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.51
 isnewts> transition state is the same as number       13 energy=     -367.5900867913
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     7889.1    
 decide> The unconnected minima in the chain and their distances are:
     6       19.91    15 
 

 tryconnect> 175-iteration DNEB run for minima 6_F and 15_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2298 Dev= 2.68% S= 22.93 time= 1.24
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.88
 isnewts> transition state is the same as number       13 energy=     -367.5900867911
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     8481.3    
 decide> The unconnected minima in the chain and their distances are:
    13       16.19     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 13_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 805 RMS= 0.1865 Dev= 4.77% S= 21.09 time= 25.15
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   6.27

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1309 steps. Energy=    -383.0548388       time=       5.13
 Minus side of path:                    1462 steps. Energy=    -375.5292990       time=       6.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0548388  19.917         -363.1381899  12.391         -375.5292990  48.969  23.258   4.002  36.235
        *NEW* (Placed in 16)                                    Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     9087.0    
 decide> The unconnected minima in the chain and their distances are:
    13       20.87     8 
 

 tryconnect> 210-iteration DNEB run for minima 8_S and 13_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.7283 Dev= 2.47% S= 24.20 time= 1.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.30
 isnewts> transition state is the same as number        7 energy=     -367.6246058053
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     9104.1    
 decide> The unconnected minima in the chain and their distances are:
    13       16.57     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 13_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.2135 Dev= 2.28% S= 22.40 time= 24.91
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   7.38
 isnewts> transition state is the same as number        9 energy=     -363.1985239868
 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:                    1132 steps. Energy=    -380.1232286       time=       4.62
 Minus side of path:                    1478 steps. Energy=    -375.4266014       time=       8.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1232286  16.925         -363.1985240  12.228         -375.4266014  50.750  38.284   2.122  68.323
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     11009.    
 decide> The unconnected minima in the chain and their distances are:
    13       21.99    12    12        7.18     7 
 

 tryconnect> 210-iteration DNEB run for minima 12_U and 13_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.2205 Dev= 3.17% S= 25.62 time= 1.76
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):        134
 DNEB run yielded 2 true transition state(s) time=  17.84

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     931 steps. Energy=    -374.8322120       time=       3.25
 Minus side of path:                     977 steps. Energy=    -375.5292990       time=       3.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.8322120 0.24339E-01     -374.8078726 0.72143         -375.5292990  10.139  10.025   4.830  30.019
        *NEW* (Placed in 17)                                    Known (#12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     967 steps. Energy=    -385.0142623       time=       3.72
 Minus side of path:                    1002 steps. Energy=    -384.9470460       time=       3.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0142623  2.3081         -382.7062027  2.2408         -384.9470460  17.120  14.385   3.425  42.340
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4546 Dev= 0.21% S= 7.34 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.11

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     931 steps. Energy=    -373.4028417       time=       2.95
 Minus side of path:                     996 steps. Energy=    -375.5292990       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -373.4028417 0.21333         -373.1895081  2.3398         -375.5292990   7.703   7.182  21.063   6.884
        Known (#7)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2626.4    
 decide> The unconnected minima in the chain and their distances are:
    13       13.21    18    19        6.86    12 
 

 tryconnect> 105-iteration DNEB run for minima 13_F and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0506 Dev= 0.04% S= 13.25 time= 0.44
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.45

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1004 steps. Energy=    -385.0142623       time=       3.81
 Minus side of path:                     967 steps. Energy=    -382.3908164       time=       3.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0142623  2.6447         -382.3695236 0.21293E-01     -382.3908164  14.113  13.212   2.268  63.921
        Known (#18)                                             Known (#13)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4923 Dev= 1.21% S= 8.47 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   6.34

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1007 steps. Energy=    -375.5292990       time=       3.55
 Minus side of path:                    1071 steps. Energy=    -384.9470460       time=       4.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.5292990  3.1453         -372.3839983  12.563         -384.9470460  24.181   6.862  15.276   9.492
        Known (#12)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -366.7851496 0.31915        -366.4659970  6.9368        -373.4028417  27.733  26.669   2.574  56.334
  19     -373.4028417 0.21333        -373.1895081  2.3398        -375.5292990   7.703   7.182  21.063   6.884
  21     -375.5292990  3.1453        -372.3839983  12.563        -384.9470460  24.181   6.862  15.276   9.492
  18     -384.9470460  2.2408        -382.7062027  2.3081        -385.0142623  17.120  14.385   3.425  42.340
  20     -385.0142623  2.6447        -382.3695236 0.21293E-01    -382.3908164  14.113  13.212   2.268  63.921
  11     -382.3908164 0.68684        -381.7039765 0.77755        -382.4815302   4.170   3.975   9.146  15.855
   2     -382.4815302  3.3911        -379.0904227  11.898        -390.9884316  67.097  49.424   3.154  45.973
   3     -390.9884316 0.32943        -390.6590047 0.94679        -391.6057956   6.175   5.833   3.010  48.173

 Number of TS in the path       =      8
 Number of cycles               =     19

 Elapsed time=                               461.68
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            166156 time=         221.45 %= 48.0
 OPTIM> # of energy+gradient+Hessian calls=      1541 time=           7.58 %=  1.6
