
 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)@comp29.ch.
                 Created on  5/28/12 at 12:43:56 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=    -388.8174209     RMS force=    0.9142892131E-06
 OPTIM> Final energy  =    -385.4791588     RMS force=    0.9033076212E-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=     11171.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.35     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= 0.4146 Dev= 0.42% S= 23.15 time= 1.62
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        136
 DNEB run yielded 1 true transition state(s) time=  11.83

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1136 steps. Energy=    -394.6417674       time=       3.33
 Minus side of path:                     937 steps. Energy=    -386.9948355       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6417674  7.7881         -386.8536333 0.14120         -386.9948355  23.018  21.847   2.385  60.790
        *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      1 steps with      1 missing connections, weight=     22341.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.35     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0977 Dev= 4.87% S= 29.90 time= 23.70
 Following    2 images are candidates for TS:   13   17  
 Converged to TS (number of iterations):        132
 Converged to TS (number of iterations):        117
 DNEB run yielded 2 true transition state(s) time=  23.28
 isnewts> transition state is the same as number        1 energy=     -386.8536333442
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     929 steps. Energy=    -394.6417674       time=       2.96
 Minus side of path:                     953 steps. Energy=    -391.6351044       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6417674  4.1434         -390.4984037  1.1367         -391.6351044   7.037   6.200  14.243  10.181
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     970 steps. Energy=    -386.9948355       time=       2.93
 Minus side of path:                    1134 steps. Energy=    -394.6417674       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9948355 0.14120         -386.8536333  7.7881         -394.6417674  23.014  21.841   2.411  60.144
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     23588.    
 decide> The unconnected minima in the chain and their distances are:
     2       15.99     4     4       26.92     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0390 Dev= 0.01% S= 16.08 time= 0.73
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.73

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     947 steps. Energy=    -386.9948355       time=       2.39
 Minus side of path:                     914 steps. Energy=    -385.8162135       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9948355  1.1844         -385.8103897 0.58238E-02     -385.8162135  12.616  12.562   5.646  25.680
        Known (#4)                                              *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0439 Dev= 0.75% S= 28.80 time= 2.92
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   8.58
 isnewts> transition state is the same as number        1 energy=     -386.8536333442
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     21159.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.19     6     6       27.32     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0600 Dev= 0.01% S= 9.21 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   5.02

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     931 steps. Energy=    -385.4791588       time=       3.19
 Minus side of path:                     939 steps. Energy=    -385.8162135       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4791588 0.22210E-01     -385.4569492 0.35926         -385.8162135   9.369   9.188   6.202  23.380
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 6_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0794 Dev= 0.67% S= 29.13 time= 2.98
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  10.02
 isnewts> transition state is the same as number        1 energy=     -386.8536333441
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     39002.    
 decide> The unconnected minima in the chain and their distances are:
     4       26.92     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0336 Dev= 3.98% S= 34.01 time= 24.54
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   8.00
 isnewts> transition state is the same as number        1 energy=     -386.8536333439
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     40766.    
 decide> The unconnected minima in the chain and their distances are:
     6       27.32     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0450 Dev= 6.06% S= 40.38 time= 24.23
 Following    3 images are candidates for TS:    4   15   18  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):         79
 DNEB run yielded 3 true transition state(s) time=  26.67
 isnewts> transition state is the same as number        2 energy=     -390.4984036582
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -386.8536333443
 tryconnect> Will not repeat search for TS      3 same as TS      1

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     927 steps. Energy=    -388.8174209       time=       2.72
 Minus side of path:                     966 steps. Energy=    -388.6078406       time=       3.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8174209 0.24241         -388.5750149 0.32826E-01     -388.6078406   5.971   5.803   3.544  40.913
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     950 steps. Energy=    -391.6351044       time=       3.09
 Minus side of path:                     936 steps. Energy=    -394.6417674       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6351044  1.1367         -390.4984037  4.1434         -394.6417674   7.037   6.200  14.235  10.186
        Known (#5)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     9081.4    
 decide> The unconnected minima in the chain and their distances are:
     2       20.86     7 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 7_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 2.4819 Dev= 0.45% S= 21.78 time= 1.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=  11.36
 isnewts> transition state is the same as number        1 energy=     -386.8536333442
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     14357.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.30     7 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 7_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.5962 Dev= 0.90% S= 25.62 time= 2.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   7.70
 isnewts> transition state is the same as number        1 energy=     -386.8536333441
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     15242.    
 decide> The unconnected minima in the chain and their distances are:
     6       24.79     7 
 

 tryconnect> 245-iteration DNEB run for minima 6_F and 7_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0619 Dev= 0.42% S= 25.89 time= 2.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   8.62
 isnewts> transition state is the same as number        1 energy=     -386.8536333442
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     18163.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.86     7 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0443 Dev= 5.02% S= 28.51 time= 23.92
 Following    3 images are candidates for TS:    3    7   12  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):        141
 DNEB run yielded 3 true transition state(s) time=  27.55
 isnewts> transition state is the same as number        4 energy=     -385.8103897451
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -386.8536333440
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     947 steps. Energy=    -386.9948355       time=       3.25
 Minus side of path:                     926 steps. Energy=    -385.8162135       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9948355  1.1844         -385.8103897 0.58238E-02     -385.8162135  12.616  12.562   5.642  25.702
        Known (#4)                                              Known (#6)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     910 steps. Energy=    -391.6351044       time=       2.41
 Minus side of path:                     926 steps. Energy=    -394.6417674       time=       3.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6351044  1.2710         -390.3640779  4.2777         -394.6417674   7.888   6.200  14.207  10.206
        Known (#5)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     28714.    
 decide> The unconnected minima in the chain and their distances are:
     4       24.30     7 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0260 Dev= 5.24% S= 30.59 time= 24.90
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=  10.54
 isnewts> transition state is the same as number        1 energy=     -386.8536333441
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     987 steps. Energy=    -388.6935909       time=       2.44
 Minus side of path:                     943 steps. Energy=    -387.9455983       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6935909  1.0893         -387.6042476 0.34135         -387.9455983  22.957  21.851   3.073  47.192
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1813.7    
 decide> The unconnected minima in the chain and their distances are:
     4       11.56     9     8        6.46     7 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0790 Dev= 0.01% S= 11.69 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   6.45
 isnewts> transition state is the same as number        1 energy=     -386.8536333442
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 7_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0585 Dev= 0.01% S= 6.47 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   4.88

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     883 steps. Energy=    -388.6078406       time=       3.69
 Minus side of path:                     940 steps. Energy=    -388.6935909       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6078406 0.35417E-02     -388.6042989 0.89292E-01     -388.6935909   6.518   6.458   8.916  16.262
        Known (#7)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3088.8    
 decide> The unconnected minima in the chain and their distances are:
     4       11.56     9 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 9_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0181 Dev= 5.73% S= 15.23 time= 25.04
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=  12.59
 isnewts> transition state is the same as number        1 energy=     -386.8536333441
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        2 energy=     -390.4984036580
 tryconnect> Will not repeat search for TS      2 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 9 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3655.0    
 decide> The unconnected minima in the chain and their distances are:
     5       15.40     9 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 9_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0777 Dev= 0.10% S= 15.46 time= 0.81
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1012 steps. Energy=    -391.6351044       time=       3.01
 Minus side of path:                     883 steps. Energy=    -387.9455983       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6351044  3.6903         -387.9447740 0.82426E-03     -387.9455983  15.479  15.406   2.436  59.530
        Known (#5)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -388.8174209 0.24241        -388.5750149 0.32826E-01    -388.6078406   5.971   5.803   3.544  40.913
  11     -388.6078406 0.35417E-02    -388.6042989 0.89292E-01    -388.6935909   6.518   6.458   8.916  16.262
  10     -388.6935909  1.0893        -387.6042476 0.34135        -387.9455983  22.957  21.851   3.073  47.192
  12     -387.9455983 0.82426E-03    -387.9447740  3.6903        -391.6351044  15.479  15.406   2.436  59.530
   2     -391.6351044  1.1367        -390.4984037  4.1434        -394.6417674   7.037   6.200  14.243  10.181
   1     -394.6417674  7.7881        -386.8536333 0.14120        -386.9948355  23.018  21.847   2.385  60.790
   4     -386.9948355  1.1844        -385.8103897 0.58238E-02    -385.8162135  12.616  12.562   5.646  25.680
   5     -385.8162135 0.35926        -385.4569492 0.22210E-01    -385.4791588   9.369   9.188   6.202  23.380

 Number of TS in the path       =      8
 Number of cycles               =     14

 Elapsed time=                               422.77
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            172193 time=         220.22 %= 52.1
 OPTIM> # of energy+gradient+Hessian calls=      1857 time=           9.26 %=  2.2
