
 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)@comp25.ch.
                 Created on  5/28/12 at 13: 0:59 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=    -394.7678708     RMS force=    0.9471894182E-06
 OPTIM> Final energy  =    -383.8645237     RMS force=    0.8773833883E-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=    0.60964E+06
 decide> The unconnected minima in the chain and their distances are:
     2       84.79     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.1090 Dev= 4.59% S= 103.10 time= 24.05
 Following    2 images are candidates for TS:    7   16  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  36.50

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1649 steps. Energy=    -386.9871926       time=       8.35
 Minus side of path:                    1205 steps. Energy=    -389.4906948       time=       5.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9871926  3.7236         -383.2635758  6.2271         -389.4906948  60.031  42.953   1.738  83.443
        *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=    0.15063E+06
 decide> The unconnected minima in the chain and their distances are:
     2       27.61     3     4       50.60     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1025 Dev= 1.16% S= 28.67 time= 2.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.46

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     994 steps. Energy=    -383.8645237       time=       2.53
 Minus side of path:                    1165 steps. Energy=    -386.9871926       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8645237 0.15555E-01     -383.8489683  3.1382         -386.9871926  28.698  27.615   2.373  61.095
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 525-iteration DNEB run for minima 1_S and 4_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1921616749    
 Double-ended search iterations= 525 RMS= 0.1178 Dev= 3.36% S= 64.89 time= 10.95
 Following    2 images are candidates for TS:    5   11  
 Converged to TS (number of iterations):         85
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  12.69

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     925 steps. Energy=    -387.2393828       time=       2.12
 Minus side of path:                    1065 steps. Energy=    -389.5879653       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2393828 0.19965E-02     -387.2373863  2.3506         -389.5879653  12.545  12.208  10.854  13.359
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1016 steps. Energy=    -389.4906948       time=       2.87
 Minus side of path:                    1460 steps. Energy=    -395.6295838       time=       7.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.4906948  1.7886         -387.7020449  7.9275         -395.6295838  47.791  43.221   1.998  72.567
        Known (#4)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6474.2    
 decide> The unconnected minima in the chain and their distances are:
     7       18.64     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2003 Dev= 1.13% S= 21.36 time= 1.31
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.58

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     900 steps. Energy=    -395.4417387       time=       2.22
 Minus side of path:                    1069 steps. Energy=    -399.9957445       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387  1.5081         -393.9336673  6.0621         -399.9957445  29.115  23.100   7.286  19.902
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     5910.6    
 decide> The unconnected minima in the chain and their distances are:
     7       17.91     8     8        5.50     1 
 

 tryconnect> 175-iteration DNEB run for minima 7_F and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2884 Dev= 0.92% S= 20.78 time= 1.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.17
 isnewts> transition state is the same as number        5 energy=     -393.9336673034
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1050 steps. Energy=    -399.9957445       time=       4.18
 Minus side of path:                     916 steps. Energy=    -395.4417387       time=       3.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.9957445  6.0621         -393.9336673  1.5081         -395.4417387  29.115  23.100   7.282  19.912
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0706 Dev= 0.40% S= 5.52 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   5.16

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     938 steps. Energy=    -395.4417387       time=       2.47
 Minus side of path:                     928 steps. Energy=    -394.7678708       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.4417387 0.90701         -394.5347249 0.23315         -394.7678708   7.095   5.501   5.437  26.668
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     11488.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.91     8 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 805 RMS= 0.0526 Dev= 2.49% S= 24.64 time= 27.02
 Following    2 images are candidates for TS:    2   14  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=   7.80
 isnewts> transition state is the same as number        5 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     842 steps. Energy=    -399.3032471       time=       2.53
 Minus side of path:                     869 steps. Energy=    -395.6295838       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.3032471  4.3482         -394.9550521 0.67453         -395.6295838   8.193   7.828   3.997  36.275
        *NEW* (Placed in 10)                                    Known (#7)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3821.8    
 decide> The unconnected minima in the chain and their distances are:
    10       15.63     8 
 

 tryconnect> 140-iteration DNEB run for minima 8_S and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.1713 Dev= 0.07% S= 18.32 time= 0.82
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   5.04
 isnewts> transition state is the same as number        5 energy=     -393.9336673033
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4258.4    
 decide> The unconnected minima in the chain and their distances are:
    10       16.21     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.1878 Dev= 0.57% S= 18.65 time= 0.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.22
 isnewts> transition state is the same as number        5 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7643.5    
 decide> The unconnected minima in the chain and their distances are:
    10       15.63     8 
 

 tryconnect> 805-iteration DNEB run for minima 8_S and 10_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0674 Dev= 4.60% S= 22.37 time= 26.86
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.31
 isnewts> transition state is the same as number        5 energy=     -393.9336673033
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     8516.8    
 decide> The unconnected minima in the chain and their distances are:
    10       16.21     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 10_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0372 Dev= 4.21% S= 22.98 time= 27.44
 Following    2 images are candidates for TS:    2   12  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   7.98
 isnewts> transition state is the same as number        7 energy=     -394.5347249476
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        5 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     938 steps. Energy=    -394.7678708       time=       2.39
 Minus side of path:                     954 steps. Energy=    -395.4417387       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7678708 0.23315         -394.5347249 0.90701         -395.4417387   7.099   5.504   5.459  26.560
        Known (#1)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     12948.    
 decide> The unconnected minima in the chain and their distances are:
     7       18.22     5     5       19.03     1 
 

 tryconnect> 175-iteration DNEB run for minima 5_U and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1276 Dev= 0.35% S= 19.71 time= 1.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   6.53

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1038 steps. Energy=    -391.1893051       time=       3.96
 Minus side of path:                     990 steps. Energy=    -389.5879653       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1893051  2.2007         -388.9885671 0.59940         -389.5879653  24.482  22.731   2.614  55.477
        *NEW* (Placed in 11)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.1019 Dev= 0.99% S= 19.65 time= 1.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   8.75

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     974 steps. Energy=    -391.1893051       time=       2.78
 Minus side of path:                     979 steps. Energy=    -395.4417387       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1893051 0.17980         -391.0095016  4.4322         -395.4417387  13.486   8.508   6.312  22.971
        Known (#11)                                             Known (#8)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     5413.4    
 decide> The unconnected minima in the chain and their distances are:
     7       17.56    11 
 

 tryconnect> 175-iteration DNEB run for minima 7_F and 11_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3082 Dev= 1.01% S= 20.37 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1319 steps. Energy=    -399.9957445       time=       4.30
 Minus side of path:                     972 steps. Energy=    -391.1893051       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.9957445  10.200         -389.7959474  1.3934         -391.1893051  32.006  24.589   6.006  24.141
        Known (#9)                                              Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     6297.9    
 decide> The unconnected minima in the chain and their distances are:
    10       18.47    11 
 

 tryconnect> 175-iteration DNEB run for minima 10_F and 11_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.1783 Dev= 0.44% S= 21.26 time= 1.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.91
 isnewts> transition state is the same as number        5 energy=     -393.9336673034
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     7168.5    
 decide> The unconnected minima in the chain and their distances are:
     7       19.28     6 
 

 tryconnect> 175-iteration DNEB run for minima 6_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.1684 Dev= 0.72% S= 20.91 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.76

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     940 steps. Energy=    -393.9375534       time=       2.61
 Minus side of path:                     980 steps. Energy=    -389.5879653       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9375534  5.8891         -388.0484487  1.5395         -389.5879653  15.619  11.662  18.515   7.831
        *NEW* (Placed in 12)                                    Known (#6)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3335.6    
 decide> The unconnected minima in the chain and their distances are:
     7       14.94    12 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0852 Dev= 0.67% S= 15.33 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.96

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1043 steps. Energy=    -395.6295838       time=       3.82
 Minus side of path:                     892 steps. Energy=    -393.9375534       time=       2.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.6295838  2.0902         -393.5393426 0.39821         -393.9375534  16.319  14.942   5.901  24.571
        Known (#7)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -394.7678708 0.23315        -394.5347249 0.90701        -395.4417387   7.095   5.501   5.437  26.668
  11     -395.4417387  4.4322        -391.0095016 0.17980        -391.1893051  13.486   8.508   6.312  22.971
  10     -391.1893051  2.2007        -388.9885671 0.59940        -389.5879653  24.482  22.731   2.614  55.477
  13     -389.5879653  1.5395        -388.0484487  5.8891        -393.9375534  15.619  11.662  18.515   7.831
  14     -393.9375534 0.39821        -393.5393426  2.0902        -395.6295838  16.319  14.942   5.901  24.571
   4     -395.6295838  7.9275        -387.7020449  1.7886        -389.4906948  47.791  43.221   1.998  72.567
   1     -389.4906948  6.2271        -383.2635758  3.7236        -386.9871926  60.031  42.953   1.738  83.443
   2     -386.9871926  3.1382        -383.8489683 0.15555E-01    -383.8645237  28.698  27.615   2.373  61.095

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

 Elapsed time=                               362.53
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            142545 time=         193.86 %= 53.5
 OPTIM> # of energy+gradient+Hessian calls=      1152 time=           6.14 %=  1.7
