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

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp34.ch.
                 Created on  5/28/12 at 12:50:11 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=    -385.7689833     RMS force=    0.9612589376E-06
 OPTIM> Final energy  =    -383.7306646     RMS force=    0.9139135387E-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=     37128.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.36     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0653 Dev= 1.77% S= 37.75 time= 4.22
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1192 steps. Energy=    -382.9509283       time=       4.85
 Minus side of path:                    1104 steps. Energy=    -385.4052762       time=       4.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283  4.4112         -378.5397571  6.8655         -385.4052762  41.202  37.565   1.688  85.925
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     30269.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.66     4     3       16.10     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2007 Dev= 1.44% S= 31.69 time= 2.71
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         36
 DNEB run yielded 2 true transition state(s) time=   8.19

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     996 steps. Energy=    -383.8195022       time=       3.26
 Minus side of path:                    1035 steps. Energy=    -386.1328673       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8195022 0.68282         -383.1366870  2.9962         -386.1328673  15.937  15.620   3.288  44.097
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     971 steps. Energy=    -385.4052762       time=       3.78
 Minus side of path:                     998 steps. Energy=    -386.1328673       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4052762 0.87387         -384.5314079  1.6015         -386.1328673  19.657  19.474   2.387  60.741
        Known (#4)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1851 Dev= 0.93% S= 16.99 time= 0.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        186
 DNEB run yielded 1 true transition state(s) time=  15.13

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1008 steps. Energy=    -382.9509283       time=       3.25
 Minus side of path:                    1012 steps. Energy=    -384.8175831       time=       4.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283 0.21401         -382.7369228  2.0807         -384.8175831  17.783  17.436   2.558  56.694
        Known (#3)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8361.0    
 decide> The unconnected minima in the chain and their distances are:
     2        2.55     5     3       16.10     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= 0.0197 Dev= 0.02% S= 2.56 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   4.46

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     996 steps. Energy=    -383.8195022       time=       3.53
 Minus side of path:                     984 steps. Energy=    -383.7306646       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8195022 0.13700         -383.6825069 0.48158E-01     -383.7306646   2.670   2.551   5.290  27.410
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.0896 Dev= 5.09% S= 19.90 time= 22.38
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   8.34

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1012 steps. Energy=    -386.5783153       time=       3.91
 Minus side of path:                    1027 steps. Energy=    -382.9485167       time=       2.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5783153  5.5399         -381.0384254  1.9101         -382.9485167  11.294   9.996   4.470  32.438
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     13673.    
 decide> The unconnected minima in the chain and their distances are:
     7       23.91     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 7_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0973 Dev= 1.47% S= 25.63 time= 2.11
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   6.46
 isnewts> transition state is the same as number        4 energy=     -382.7369228049
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     996 steps. Energy=    -382.9509283       time=       3.51
 Minus side of path:                    1019 steps. Energy=    -384.8175831       time=       3.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283 0.21401         -382.7369228  2.0807         -384.8175831  17.783  17.436   2.559  56.664
        Known (#3)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     15474.    
 decide> The unconnected minima in the chain and their distances are:
     6       24.92     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 6_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 3.9814 Dev= 1.65% S= 28.57 time= 2.07
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     20485.    
 decide> The unconnected minima in the chain and their distances are:
     4       27.36     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0965 Dev= 2.34% S= 31.20 time= 2.64
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   7.89
 isnewts> transition state is the same as number        2 energy=     -383.1366870106
 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:                    1002 steps. Energy=    -386.1328673       time=       3.31
 Minus side of path:                    1024 steps. Energy=    -383.8195022       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  2.9962         -383.1366870 0.68282         -383.8195022  15.937  15.620   3.285  44.143
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     27346.    
 decide> The unconnected minima in the chain and their distances are:
     7       23.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0809 Dev= 4.39% S= 26.93 time= 22.76
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  10.97
 isnewts> transition state is the same as number        6 energy=     -381.0384254147
 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:                    1007 steps. Energy=    -386.5783153       time=       3.70
 Minus side of path:                    1037 steps. Energy=    -382.9485167       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5783153  5.5399         -381.0384254  1.9101         -382.9485167  11.294   9.996   4.465  32.475
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     30948.    
 decide> The unconnected minima in the chain and their distances are:
     6       24.92     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0374 Dev= 5.20% S= 37.20 time= 22.11
 Following    2 images are candidates for TS:    8   18  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  23.58
 isnewts> transition state is the same as number        3 energy=     -384.5314079027
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1010 steps. Energy=    -386.1328673       time=       3.79
 Minus side of path:                     998 steps. Energy=    -385.4052762       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  1.6015         -384.5314079 0.87387         -385.4052762  19.657  19.474   2.388  60.717
        Known (#6)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     36814.    
 decide> The unconnected minima in the chain and their distances are:
     5       33.27     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 5_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2148 Dev= 2.05% S= 37.44 time= 3.35
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   5.26
 isnewts> transition state is the same as number        1 energy=     -378.5397571274
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1103 steps. Energy=    -385.4052762       time=       4.28
 Minus side of path:                    1184 steps. Energy=    -382.9509283       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4052762  6.8655         -378.5397571  4.4112         -382.9509283  41.204  37.567   1.688  85.898
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     40970.    
 decide> The unconnected minima in the chain and their distances are:
     4       27.36     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0465 Dev= 5.00% S= 35.80 time= 22.01
 Following    1 images are candidates for TS:    8  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.88
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     64902.    
 decide> The unconnected minima in the chain and their distances are:
     4       29.42     9     9       34.04     1 
 

 tryconnect> 280-iteration DNEB run for minima 4_F and 9_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0982 Dev= 0.72% S= 32.28 time= 2.53
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.41

 tryconnect> 350-iteration DNEB run for minima 1_S and 9_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0619 Dev= 0.68% S= 36.16 time= 4.02
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.67

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1030 steps. Energy=    -382.9509283       time=       2.41
 Minus side of path:                    1106 steps. Energy=    -382.9485167       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283 0.49175         -382.4591785 0.48934         -382.9485167  37.109  34.600   1.582  91.656
        Known (#3)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     72438.    
 decide> The unconnected minima in the chain and their distances are:
     8       41.69     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 8_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0225 Dev= 2.34% S= 44.01 time= 5.77
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        137
 DNEB run yielded 1 true transition state(s) time=  11.21

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1011 steps. Energy=    -384.8152122       time=       4.53
 Minus side of path:                    1127 steps. Energy=    -385.7689833       time=       4.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.8152122 0.12561         -384.6895980  1.0794         -385.7689833  35.415  34.443   2.218  65.366
        *NEW* (Placed in 10)                                    Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 10 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     8380.4    
 decide> The unconnected minima in the chain and their distances are:
     9       20.31    10 
 

 tryconnect> 210-iteration DNEB run for minima 9_F and 10_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1284 Dev= 1.27% S= 21.59 time= 1.39
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   8.80

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1026 steps. Energy=    -382.7509159       time=       3.60
 Minus side of path:                    1013 steps. Energy=    -382.9485167       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7509159 0.23232         -382.5185920 0.42992         -382.9485167  20.596  19.917   2.720  53.306
        *NEW* (Placed in 11)                                    Known (#9)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     8568.7    
 decide> The unconnected minima in the chain and their distances are:
    11       20.46    10 
 

 tryconnect> 210-iteration DNEB run for minima 10_S and 11_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0997 Dev= 1.07% S= 21.54 time= 1.38
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        143
 DNEB run yielded 1 true transition state(s) time=  17.79
 isnewts> transition state is the same as number       14 energy=     -382.5185919594
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1014 steps. Energy=    -382.7509159       time=       3.18
 Minus side of path:                    1000 steps. Energy=    -382.9485167       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7509159 0.23232         -382.5185920 0.42992         -382.9485167  20.597  19.918   2.716  53.394
        Known (#11)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     10922.    
 decide> The unconnected minima in the chain and their distances are:
     4       22.19    10 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 10_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1892 Dev= 1.26% S= 25.06 time= 1.40
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.83
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     13378.    
 decide> The unconnected minima in the chain and their distances are:
     8       23.74    10 
 

 tryconnect> 245-iteration DNEB run for minima 8_F and 10_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1842 Dev= 0.61% S= 24.70 time= 1.89
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   7.28

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1037 steps. Energy=    -386.5783153       time=       3.22
 Minus side of path:                    1176 steps. Energy=    -385.7689833       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5783153  2.5220         -384.0562763  1.7127         -385.7689833  44.994  41.751   1.691  85.755
        Known (#8)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -385.7689833  1.7127        -384.0562763  2.5220        -386.5783153  44.994  41.751   1.691  85.755
   6     -386.5783153  5.5399        -381.0384254  1.9101        -382.9485167  11.294   9.996   4.470  32.438
  12     -382.9485167 0.48934        -382.4591785 0.49175        -382.9509283  37.109  34.600   1.582  91.656
   1     -382.9509283  4.4112        -378.5397571  6.8655        -385.4052762  41.202  37.565   1.688  85.925
   3     -385.4052762 0.87387        -384.5314079  1.6015        -386.1328673  19.657  19.474   2.387  60.741
   2     -386.1328673  2.9962        -383.1366870 0.68282        -383.8195022  15.937  15.620   3.288  44.097
   5     -383.8195022 0.13700        -383.6825069 0.48158E-01    -383.7306646   2.670   2.551   5.290  27.410

 Number of TS in the path       =      7
 Number of cycles               =     16

 Elapsed time=                               463.09
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            165691 time=         188.68 %= 40.7
 OPTIM> # of energy+gradient+Hessian calls=      2392 time=          11.00 %=  2.4
