
 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)@comp24.ch.
                 Created on  5/28/12 at 13: 4:52 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=    -383.3282199     RMS force=    0.9113233431E-06
 OPTIM> Final energy  =    -385.3812752     RMS force=    0.9782931898E-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=     93196.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.34     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      262.8349037    
 Double-ended search iterations= 455 RMS= 1.6135 Dev= 0.50% S= 45.80 time= 7.34
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   7.24

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     952 steps. Energy=    -383.2301492       time=       3.42
 Minus side of path:                    1000 steps. Energy=    -383.3282199       time=       3.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2301492 0.14931E-01     -383.2152179 0.11300         -383.3282199   1.062   1.059  40.092   3.617
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     94751.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.59     3 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 3_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 559 RMS= 0.9343 Dev= 0.13% S= 46.13 time= 9.06
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   7.78
 isnewts> transition state is the same as number        1 energy=     -383.2152179281
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     947 steps. Energy=    -383.2301492       time=       2.93
 Minus side of path:                    1003 steps. Energy=    -383.3282199       time=       3.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2301492 0.14931E-01     -383.2152179 0.11300         -383.3282199   1.062   1.059  40.094   3.617
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.18639E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.34     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.1269 Dev= 0.60% S= 46.88 time= 22.98
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.95

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1011 steps. Energy=    -383.2580438       time=       3.07
 Minus side of path:                    1010 steps. Energy=    -383.4104804       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2580438  1.7257         -381.5323112  1.8782         -383.4104804  10.739   9.553   2.559  56.658
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     93883.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.45     4     5        2.79     1 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 4_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 654 RMS= 2.3224 Dev= 0.03% S= 45.93 time= 10.64
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   8.24

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     954 steps. Energy=    -385.3812752       time=       3.25
 Minus side of path:                     939 steps. Energy=    -385.2873789       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3812752 0.11053         -385.2707443 0.16635E-01     -385.2873789   1.033   1.030  40.052   3.620
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0706 Dev= 0.52% S= 2.80 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=   3.74

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     977 steps. Energy=    -383.4104804       time=       3.70
 Minus side of path:                    1006 steps. Energy=    -383.3282199       time=       3.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4104804 0.16111         -383.2493734 0.78847E-01     -383.3282199   2.819   2.788   8.840  16.402
        Known (#5)                                              Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     91614.    
 decide> The unconnected minima in the chain and their distances are:
     6       45.08     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 6_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 575 RMS= 4.0547 Dev= 0.32% S= 45.56 time= 9.47
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   8.48
 isnewts> transition state is the same as number        4 energy=     -385.2707442712
 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:                     973 steps. Energy=    -385.3812752       time=       3.28
 Minus side of path:                     946 steps. Energy=    -385.2873789       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3812752 0.11053         -385.2707443 0.16635E-01     -385.2873789   1.033   1.030  40.056   3.620
        Known (#2)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     92441.    
 decide> The unconnected minima in the chain and their distances are:
     6       45.22     4 
 

 tryconnect> 455-iteration DNEB run for minima 4_S and 6_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      520.3951312    
 Double-ended search iterations= 606 RMS= 2.9286 Dev= 0.03% S= 45.72 time= 9.75
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=  14.10
 isnewts> transition state is the same as number        4 energy=     -385.2707442712
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     995 steps. Energy=    -383.4268737       time=       3.95
 Minus side of path:                     999 steps. Energy=    -383.3288510       time=       2.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4268737 0.11307         -383.3138028 0.15048E-01     -383.3288510   1.009   1.006  40.666   3.566
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     89855.    
 decide> The unconnected minima in the chain and their distances are:
     6       44.79     7     7        2.45     4 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 7_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      352.2239086    
 Double-ended search iterations= 552 RMS= 3.3118 Dev= 0.13% S= 45.53 time= 8.77
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   8.00
 isnewts> transition state is the same as number        7 energy=     -383.3138027554
 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:                    1016 steps. Energy=    -383.4268737       time=       2.75
 Minus side of path:                     994 steps. Energy=    -383.3288510       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4268737 0.11307         -383.3138028 0.15048E-01     -383.3288510   1.009   1.006  40.666   3.566
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0439 Dev= 0.31% S= 2.46 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     987 steps. Energy=    -383.4268737       time=       2.44
 Minus side of path:                     977 steps. Energy=    -383.2580438       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4268737 0.18619         -383.2406806 0.17363E-01     -383.2580438   2.567   2.449   5.575  26.010
        Known (#7)                                              Known (#4)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     90956.    
 decide> The unconnected minima in the chain and their distances are:
     6       44.97     8 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 8_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      632.5435344    
 Double-ended search iterations= 624 RMS= 1.5754 Dev= 0.11% S= 45.73 time= 10.10
 Following    1 images are candidates for TS:    9  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  28.81
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     91231.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.02     7 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 7_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      632.5435344    
 Double-ended search iterations= 615 RMS= 1.0085 Dev= 0.03% S= 45.73 time= 9.87
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   8.49
 isnewts> transition state is the same as number        7 energy=     -383.3138027554
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     92459.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.22     8 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 8_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 539 RMS= 1.5174 Dev= 0.07% S= 45.94 time= 8.55
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   8.39
 isnewts> transition state is the same as number        4 energy=     -385.2707442709
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     93059.    
 decide> The unconnected minima in the chain and their distances are:
     6       45.32     3 
 

 tryconnect> 455-iteration DNEB run for minima 3_S and 6_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      472.0137244    
 Double-ended search iterations= 511 RMS= 1.6718 Dev= 0.03% S= 45.78 time= 8.24
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   9.14
 isnewts> transition state is the same as number        3 energy=     -381.5323112061
 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:                    1002 steps. Energy=    -383.2580438       time=       3.30
 Minus side of path:                     998 steps. Energy=    -383.4104804       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2580438  1.7257         -381.5323112  1.8782         -383.4104804  10.739   9.553   2.559  56.662
        Known (#4)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     97798.    
 decide> The unconnected minima in the chain and their distances are:
     6       46.07     5 
 

 tryconnect> 455-iteration DNEB run for minima 5_S and 6_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      262.8349037    
 Double-ended search iterations= 534 RMS= 1.7023 Dev= 0.11% S= 46.76 time= 8.49
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   7.60
 isnewts> transition state is the same as number        4 energy=     -385.2707442712
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 8 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     99479.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.34     5 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 5_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 592 RMS= 4.6736 Dev= 0.11% S= 46.83 time= 9.57
 Following    3 images are candidates for TS:    6    8   10  
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):        108
 Converged to TS (number of iterations):         60
 DNEB run yielded 3 true transition state(s) time=  26.79
 isnewts> transition state is the same as number        4 energy=     -385.2707442704
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number       11 energy=     -383.2974637088
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     981 steps. Energy=    -383.4104804       time=       3.56
 Minus side of path:                     933 steps. Energy=    -383.3123844       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4104804 0.11302         -383.2974637 0.14921E-01     -383.3123844   1.064   1.061  40.098   3.616
        Known (#5)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     988 steps. Energy=    -383.4104804       time=       2.87
 Minus side of path:                     965 steps. Energy=    -383.3123844       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4104804 0.11302         -383.2974637 0.14921E-01     -383.3123844   1.064   1.061  40.096   3.616
        Known (#5)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     99323.    
 decide> The unconnected minima in the chain and their distances are:
     6       46.31     9 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 9_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 723 RMS= 5.4727 Dev= 0.06% S= 46.81 time= 11.60
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.14
 isnewts> transition state is the same as number        1 energy=     -383.2152179281
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.10111E+06
 decide> The unconnected minima in the chain and their distances are:
     2       46.59     9 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 9_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      768.8606195    
 Double-ended search iterations= 556 RMS= 3.7450 Dev= 0.09% S= 47.16 time= 8.94
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.32
 isnewts> transition state is the same as number        1 energy=     -383.2152179282
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=    0.17968E+06
 decide> The unconnected minima in the chain and their distances are:
     6       44.79     7 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 805 RMS= 0.9049 Dev= 0.12% S= 45.93 time= 22.66
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   7.47
 isnewts> transition state is the same as number        7 energy=     -383.3138027554
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=    0.18191E+06
 decide> The unconnected minima in the chain and their distances are:
     6       44.97     8 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      161.3578309    
 Double-ended search iterations= 805 RMS= 0.5375 Dev= 0.04% S= 45.96 time= 22.85
 Following    1 images are candidates for TS:   16  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.25
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=    0.18246E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.02     7 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1030.346764    
 Double-ended search iterations= 805 RMS= 2.2302 Dev= 0.26% S= 45.60 time= 23.01
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   7.31
 isnewts> transition state is the same as number        4 energy=     -385.2707442712
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.18323E+06
 decide> The unconnected minima in the chain and their distances are:
     6       45.08     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 805 RMS= 1.7306 Dev= 0.28% S= 46.20 time= 22.90
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.44

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     994 steps. Energy=    -383.1603728       time=       2.40
 Minus side of path:                    1002 steps. Energy=    -383.3123844       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1603728  1.7262         -381.4341447  1.8782         -383.3123844  10.737   9.546   2.558  56.690
        *NEW* (Placed in 10)                                    Known (#9)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 10 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     93815.    
 decide> The unconnected minima in the chain and their distances are:
     6       45.44    10 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 10_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      520.3951312    
 Double-ended search iterations= 561 RMS= 2.9040 Dev= 0.05% S= 46.00 time= 8.84
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        221
 DNEB run yielded 1 true transition state(s) time=  17.00

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1041 steps. Energy=    -381.6543727       time=       2.35
 Minus side of path:                    1020 steps. Energy=    -382.0831839       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6543727 0.35707         -381.2973071 0.78588         -382.0831839  19.185  17.867   1.970  73.605
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     93404.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.79    11    12       40.61     4 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 11_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 280 RMS= 0.1636 Dev= 0.19% S= 29.99 time= 2.75
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   6.34
 isnewts> transition state is the same as number        4 energy=     -385.2707442712
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 420-iteration DNEB run for minima 4_S and 12_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 420 RMS= 0.1714 Dev= 0.24% S= 41.70 time= 5.82
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  38.75
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     94749.    
 decide> The unconnected minima in the chain and their distances are:
     6       30.00    11    12       40.77     7 
 

 tryconnect> 280-iteration DNEB run for minima 6_F and 11_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 280 RMS= 0.4882 Dev= 0.57% S= 30.15 time= 2.75
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   6.83

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1297 steps. Energy=    -385.3812752       time=       3.65
 Minus side of path:                     957 steps. Energy=    -381.6543727       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.3812752  3.7434         -381.6379090 0.16464E-01     -381.6543727  31.039  29.809   2.131  68.049
        Known (#2)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 420-iteration DNEB run for minima 7_S and 12_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 420 RMS= 0.4451 Dev= 0.28% S= 41.92 time= 5.85
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.71
 isnewts> transition state is the same as number        7 energy=     -383.3138027554
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 12 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     68048.    
 decide> The unconnected minima in the chain and their distances are:
    12       40.83    10 
 

 tryconnect> 420-iteration DNEB run for minima 10_S and 12_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 420 RMS= 0.2386 Dev= 0.50% S= 41.78 time= 5.83
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=   9.88

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     961 steps. Energy=    -383.2767026       time=       2.06
 Minus side of path:                    1117 steps. Energy=    -387.1626685       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2767026 0.44504E-01     -383.2321985  3.9305         -387.1626685  15.871  14.870   4.275  33.922
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     68547.    
 decide> The unconnected minima in the chain and their distances are:
    12       40.93     8 
 

 tryconnect> 420-iteration DNEB run for minima 8_S and 12_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 420 RMS= 0.2226 Dev= 0.61% S= 42.03 time= 5.85
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   6.40
 isnewts> transition state is the same as number        7 energy=     -383.3138027554
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     71099.    
 decide> The unconnected minima in the chain and their distances are:
    12       41.43     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 12_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 420 RMS= 0.2197 Dev= 0.85% S= 42.38 time= 5.89
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   7.13

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     995 steps. Energy=    -384.0009065       time=       2.17
 Minus side of path:                    1008 steps. Energy=    -383.8603966       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0009065 0.19748         -383.8034265 0.56970E-01     -383.8603966   3.487   3.439  10.960  13.229
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     72141.    
 decide> The unconnected minima in the chain and their distances are:
    12       41.63     3 
 

 tryconnect> 420-iteration DNEB run for minima 3_S and 12_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 420 RMS= 0.1577 Dev= 0.38% S= 42.82 time= 5.89
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.29

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     989 steps. Energy=    -383.3282199       time=       2.15
 Minus side of path:                    1025 steps. Energy=    -383.9584427       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3282199 0.12796         -383.2002630 0.75818         -383.9584427   8.565   8.500   2.076  69.854
        Known (#1)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     75310.    
 decide> The unconnected minima in the chain and their distances are:
    12       42.23     5 
 

 tryconnect> 420-iteration DNEB run for minima 5_S and 12_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 420 RMS= 0.1844 Dev= 0.89% S= 43.29 time= 5.89
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.44
 isnewts> transition state is the same as number       11 energy=     -383.2974637088
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     76392.    
 decide> The unconnected minima in the chain and their distances are:
    12       42.43     9 
 

 tryconnect> 420-iteration DNEB run for minima 9_S and 12_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      24.06619234    
 Double-ended search iterations= 420 RMS= 0.2763 Dev= 0.60% S= 43.38 time= 5.89
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.31

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     996 steps. Energy=    -383.4104804       time=       2.17
 Minus side of path:                     991 steps. Energy=    -384.0989856       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4104804 0.89431E-01     -383.3210495 0.77794         -384.0989856   8.020   7.981   2.069  70.076
        Known (#5)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     87884.    
 decide> The unconnected minima in the chain and their distances are:
     6       44.05    14    13       13.41     7 
 

 tryconnect> 455-iteration DNEB run for minima 6_F and 14_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      520.3951312    
 Double-ended search iterations= 572 RMS= 3.4763 Dev= 0.74% S= 46.11 time= 9.27
 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=  20.23

 tryconnect> 140-iteration DNEB run for minima 7_S and 13_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.0626 Dev= 0.35% S= 13.43 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.18
 isnewts> transition state is the same as number        7 energy=     -383.3138027554
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     89521.    
 decide> The unconnected minima in the chain and their distances are:
     2       44.32    14    13       13.51     8 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 14_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      847.6688330    
 Double-ended search iterations= 657 RMS= 2.5457 Dev= 0.54% S= 46.24 time= 10.65
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   9.56

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     978 steps. Energy=    -386.8705193       time=       2.12
 Minus side of path:                     996 steps. Energy=    -386.7682229       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8705193 0.11592         -386.7545998 0.13623E-01     -386.7682229   0.953   0.948  39.230   3.696
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 8_S and 13_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.0314 Dev= 0.25% S= 13.53 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.06

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     985 steps. Energy=    -383.2767026       time=       2.14
 Minus side of path:                     975 steps. Energy=    -383.3288510       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.2767026 0.86446E-01     -383.1902561 0.13859         -383.3288510  13.550  13.510   2.647  54.782
        Known (#13)                                             Known (#8)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     50887.    
 decide> The unconnected minima in the chain and their distances are:
     6       36.24    19    20       14.87    13 
 

 tryconnect> 350-iteration DNEB run for minima 6_F and 19_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      169.4257224    
 Double-ended search iterations= 471 RMS= 2.7204 Dev= 0.40% S= 39.89 time= 5.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.02

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                    1179 steps. Energy=    -385.2873789       time=       3.08
 Minus side of path:                    1402 steps. Energy=    -386.7682229       time=       4.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2873789  5.2709         -380.0164535  6.7518         -386.7682229  46.420  36.503   2.306  62.893
        Known (#6)                                              Known (#20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 13_S and 20_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.8199 Dev= 1.18% S= 17.74 time= 0.67
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1004 steps. Energy=    -386.7978137       time=       2.25
 Minus side of path:                    1012 steps. Energy=    -387.1626685       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7978137  3.5261         -383.2716824  3.8910         -387.1626685  15.641  10.289   6.217  23.322
        *NEW* (Placed in 21)                                    Known (#14)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1071.5    
 decide> The unconnected minima in the chain and their distances are:
    19       10.23    21 
 

 tryconnect> 105-iteration DNEB run for minima 19_F and 21_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.0491 Dev= 0.09% S= 10.24 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.20
 isnewts> transition state is the same as number       20 energy=     -386.7545998405
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     993 steps. Energy=    -386.8705193       time=       2.18
 Minus side of path:                     982 steps. Energy=    -386.7682229       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8705193 0.11592         -386.7545998 0.13623E-01     -386.7682229   0.953   0.948  39.229   3.696
        Known (#19)                                             Known (#20)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1098.0    
 decide> The unconnected minima in the chain and their distances are:
    20       10.32    21 
 

 tryconnect> 105-iteration DNEB run for minima 20_F and 21_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.0215 Dev= 0.12% S= 10.32 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     970 steps. Energy=    -386.7978137       time=       2.12
 Minus side of path:                     994 steps. Energy=    -386.7682229       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7978137 0.89581E-01     -386.7082328 0.59990E-01     -386.7682229  10.504  10.318   3.034  47.792
        Known (#21)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -383.3282199 0.78847E-01    -383.2493734 0.16111        -383.4104804   2.819   2.788   8.840  16.402
   3     -383.4104804  1.8782        -381.5323112  1.7257        -383.2580438  10.739   9.553   2.559  56.658
   9     -383.2580438 0.17363E-01    -383.2406806 0.18619        -383.4268737   2.567   2.449   5.575  26.010
   7     -383.4268737 0.11307        -383.3138028 0.15048E-01    -383.3288510   1.009   1.006  40.666   3.566
  21     -383.3288510 0.13859        -383.1902561 0.86446E-01    -383.2767026  13.550  13.510   2.647  54.782
  16     -383.2767026 0.44504E-01    -383.2321985  3.9305        -387.1626685  15.871  14.870   4.275  33.922
  23     -387.1626685  3.8910        -383.2716824  3.5261        -386.7978137  15.641  10.289   6.217  23.322
  25     -386.7978137 0.89581E-01    -386.7082328 0.59990E-01    -386.7682229  10.504  10.318   3.034  47.792
  22     -386.7682229  6.7518        -380.0164535  5.2709        -385.2873789  46.420  36.503   2.306  62.893
   4     -385.2873789 0.16635E-01    -385.2707443 0.11053        -385.3812752   1.033   1.030  40.052   3.620

 Number of TS in the path       =     10
 Number of cycles               =     33

 Elapsed time=                               850.80
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            381456 time=         444.39 %= 52.2
 OPTIM> # of energy+gradient+Hessian calls=      3482 time=          14.64 %=  1.7
