
 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> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/24/2012 at 11:05:49
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 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>  321 Cartesian coordinates will be optimised for  107 AMBER 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=    -534.5118136     RMS force=    0.9573069748E-06
 OPTIM> Final energy  =    -535.5844042     RMS force=    0.8113606729E-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=     4235.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.18     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.6095 Dev= 1.27% S= 21.47 time= 1.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.09

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     661 steps. Energy=    -535.5844042       time=       1.67
 Minus side of path:                     651 steps. Energy=    -536.1220238       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5844042  6.4988         -529.0855979  7.0364         -536.1220238  15.424  10.112  14.707   7.276
        *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=     1163.7    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     3     4        5.74     1 
 

 checkpair> Energies of the minima in the pair     2    3 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.5434 Dev= 1.49% S= 14.49 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     751 steps. Energy=    -533.2433502       time=       1.92
 Minus side of path:                     635 steps. Energy=    -535.5844042       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2433502  9.0696         -524.1737683  11.411         -535.5844042  10.736   7.681   5.631  19.002
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7872 Dev= 0.41% S= 5.87 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     603 steps. Energy=    -536.1220238       time=       1.48
 Minus side of path:                     623 steps. Energy=    -534.5118136       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.1220238  1.7200         -534.4019867 0.10983         -534.5118136   6.062   5.740   6.458  16.569
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1880.3    
 decide> The unconnected minima in the chain and their distances are:
     5       12.34     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 1.8926 Dev= 1.27% S= 16.48 time= 0.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.53

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     670 steps. Energy=    -532.3792356       time=       1.66
 Minus side of path:                     684 steps. Energy=    -532.3595905       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3792356  2.7135         -529.6657019  2.6939         -532.3595905  16.707  10.128  15.628   6.847
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1949.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     3 
 

 checkpair> Energies of the minima in the pair     2    3 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 2_F and 3_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 770 RMS= 0.3471 Dev= 3.62% S= 20.59 time= 32.57
 Following    2 images are candidates for TS:    8   12  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):        102
 DNEB run yielded 2 true transition state(s) time=  15.38
 isnewts> transition state is the same as number        2 energy=     -524.1737682905
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        4 energy=     -529.6657019400
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     761 steps. Energy=    -533.2433502       time=       2.00
 Minus side of path:                     636 steps. Energy=    -535.5844042       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2433502  9.0696         -524.1737683  11.411         -535.5844042  10.736   7.681   5.631  19.002
        Known (#5)                                              Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     689 steps. Energy=    -532.3595905       time=       1.76
 Minus side of path:                     682 steps. Energy=    -532.3792356       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3595905  2.6939         -529.6657019  2.7135         -532.3792356  16.711  10.141  15.555   6.879
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2806.5    
 decide> The unconnected minima in the chain and their distances are:
     2       14.11     4 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.6382 Dev= 0.48% S= 20.07 time= 1.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  12.32

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     686 steps. Energy=    -532.3595905       time=       1.71
 Minus side of path:                     678 steps. Energy=    -532.3792356       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3595905  2.6763         -529.6833268  2.6959         -532.3792356  17.210  10.143  15.684   6.822
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2923.6    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     3 
 

 checkpair> Energies of the minima in the pair     2    3 are the same - checking distance ...

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #3)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.2998 Dev= 4.40% S= 21.17 time= 37.07
 Following    2 images are candidates for TS:    9   13  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         74
 DNEB run yielded 2 true transition state(s) time=  12.43
 isnewts> transition state is the same as number        2 energy=     -524.1737682902
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        4 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      2 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3760.6    
 decide> The unconnected minima in the chain and their distances are:
     5       12.34     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1046 Dev= 4.40% S= 21.25 time= 36.69
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.87
 isnewts> transition state is the same as number        4 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4592.8    
 decide> The unconnected minima in the chain and their distances are:
     5       16.62     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.3993 Dev= 1.14% S= 21.46 time= 1.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.58

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     728 steps. Energy=    -534.5118136       time=       1.85
 Minus side of path:                     659 steps. Energy=    -533.8679366       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5118136  6.9771         -527.5347535  6.3332         -533.8679366  18.130  12.985   8.740  12.243
        Known (#1)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1222.0    
 decide> The unconnected minima in the chain and their distances are:
     5       10.69    10 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 10_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.1789 Dev= 3.31% S= 15.51 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.04
 isnewts> transition state is the same as number        4 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1245.9    
 decide> The unconnected minima in the chain and their distances are:
     2       10.76    10 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.8305 Dev= 1.55% S= 15.95 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  12.00

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     787 steps. Energy=    -533.7572675       time=       2.04
 Minus side of path:                     694 steps. Energy=    -532.3595905       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7572675  2.0779         -531.6794056 0.68018         -532.3595905  20.937  14.212   5.319  20.116
        *NEW* (Placed in 11)                                    Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2444.1    
 decide> The unconnected minima in the chain and their distances are:
     5       10.69    10 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 10_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0288 Dev= 3.39% S= 22.56 time= 36.56
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=  12.79

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     633 steps. Energy=    -532.2807483       time=       1.56
 Minus side of path:                     650 steps. Energy=    -532.3595905       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2807483 0.14419E-01     -532.2663297 0.93261E-01     -532.3595905   7.646   7.298   2.899  36.915
        *NEW* (Placed in 12)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2491.8    
 decide> The unconnected minima in the chain and their distances are:
     2       10.76    10 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 10_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.1087 Dev= 2.63% S= 20.43 time= 36.50
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.14

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     685 steps. Energy=    -533.2433502       time=       1.71
 Minus side of path:                     639 steps. Energy=    -533.8679366       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2433502  9.0125         -524.2308104  9.6371         -533.8679366   5.755   4.194  14.114   7.581
        *NEW* (Placed in 13)                                    Known (#10)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     974.40    
 decide> The unconnected minima in the chain and their distances are:
     5        9.91    13 
 

 checkpair> Energies of the minima in the pair     5   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.5669 Dev= 4.01% S= 14.27 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.59
 isnewts> transition state is the same as number       11 energy=     -524.2308103630
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     688 steps. Energy=    -533.2433502       time=       1.73
 Minus side of path:                     641 steps. Energy=    -533.8679366       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2433502  9.0125         -524.2308104  9.6371         -533.8679366   5.755   4.194  14.124   7.576
        Known (#13)                                             Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1880.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.34    13 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 1.2751 Dev= 1.54% S= 16.42 time= 0.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.26

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     680 steps. Energy=    -532.3792356       time=       1.70
 Minus side of path:                     688 steps. Energy=    -532.3595905       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3792356  2.7135         -529.6657019  2.6939         -532.3595905  16.707  10.129  15.627   6.847
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1948.8    
 decide> The unconnected minima in the chain and their distances are:
     5        9.91    13 
 

 checkpair> Energies of the minima in the pair     5   13 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 5_F and 13_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 770 RMS= 0.2006 Dev= 4.43% S= 19.75 time= 32.54
 Following    2 images are candidates for TS:    8   13  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         43
 DNEB run yielded 2 true transition state(s) time=   9.51
 isnewts> transition state is the same as number       13 energy=     -529.6657019400
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     679 steps. Energy=    -533.2433502       time=       1.71
 Minus side of path:                     646 steps. Energy=    -533.8679366       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2433502  9.0125         -524.2308104  9.6371         -533.8679366   5.755   4.194  14.111   7.583
        Known (#5)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     659 steps. Energy=    -532.3792356       time=       1.64
 Minus side of path:                     698 steps. Energy=    -532.3595905       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3792356  2.7135         -529.6657019  2.6939         -532.3595905  16.711  10.146  15.527   6.891
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     974.42    
 decide> The unconnected minima in the chain and their distances are:
    14        9.91    10 
 

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.9788 Dev= 2.99% S= 13.92 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.80
 isnewts> transition state is the same as number       14 energy=     -524.2308103614
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     649 steps. Energy=    -533.8679366       time=       1.62
 Minus side of path:                     702 steps. Energy=    -533.2433502       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8679366  9.6371         -524.2308104  9.0125         -533.2433502   5.755   4.194  14.115   7.581
        Known (#14)                                             Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1222.0    
 decide> The unconnected minima in the chain and their distances are:
    14       10.69    13 
 

 tryconnect> 105-iteration DNEB run for minima 13_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.4264 Dev= 3.43% S= 15.54 time= 0.60
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.94
 isnewts> transition state is the same as number       13 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1245.9    
 decide> The unconnected minima in the chain and their distances are:
    14       10.76     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.4463 Dev= 0.73% S= 16.05 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  13.92

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     641 steps. Energy=    -532.3302652       time=       1.59
 Minus side of path:                     668 steps. Energy=    -532.3595905       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3302652 0.18795         -532.1423160 0.21727         -532.3595905  15.935  14.789   1.980  54.047
        *NEW* (Placed in 15)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1948.8    
 decide> The unconnected minima in the chain and their distances are:
    14        9.91    10 
 

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 10_S and 14_F using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 770 RMS= 0.1576 Dev= 4.74% S= 19.73 time= 31.59
 Following    2 images are candidates for TS:   11   19  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   9.66
 isnewts> transition state is the same as number        4 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number       14 energy=     -524.2308103630
 tryconnect> Will not repeat search for TS      2 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2444.1    
 decide> The unconnected minima in the chain and their distances are:
    14       10.69    13 
 

 tryconnect> 805-iteration DNEB run for minima 13_S and 14_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0362 Dev= 4.63% S= 21.18 time= 36.54
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.24
 isnewts> transition state is the same as number       13 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2491.8    
 decide> The unconnected minima in the chain and their distances are:
    14       10.76     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 14_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1321 Dev= 3.92% S= 19.96 time= 36.46
 Following    2 images are candidates for TS:    9   13  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         88
 DNEB run yielded 2 true transition state(s) time=  12.79
 isnewts> transition state is the same as number        7 energy=     -529.6833267562
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     730 steps. Energy=    -533.2433502       time=       1.84
 Minus side of path:                     639 steps. Energy=    -535.5844042       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2433502  7.0039         -526.2394843  9.3449         -535.5844042   8.628   7.681   5.595  19.124
        Known (#13)                                             Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     679 steps. Energy=    -532.3792356       time=       1.68
 Minus side of path:                     672 steps. Energy=    -532.3595905       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3792356  2.6959         -529.6833268  2.6763         -532.3595905  17.210  10.141  15.690   6.820
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2923.2    
 decide> The unconnected minima in the chain and their distances are:
     5        9.91    13 
 

 checkpair> Energies of the minima in the pair     5   13 are the same - checking distance ...

 tryconnect> 805-iteration DNEB run for minima 5_F and 13_S using 23 images  (DNEB attempt #3)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 2.1384 Dev= 6.01% S= 20.13 time= 36.68
 Following    2 images are candidates for TS:    8   14  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time=   9.31
 isnewts> transition state is the same as number       14 energy=     -524.2308103630
 tryconnect> Will not repeat search for TS      1 same as TS     14
 isnewts> transition state is the same as number       13 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      2 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2923.3    
 decide> The unconnected minima in the chain and their distances are:
    14        9.91    10 
 

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 805-iteration DNEB run for minima 10_S and 14_F using 23 images  (DNEB attempt #3)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.1723 Dev= 4.60% S= 20.22 time= 36.42
 Following    2 images are candidates for TS:   12   20  
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=  14.58
 isnewts> transition state is the same as number       17 energy=     -532.1423160357
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       14 energy=     -524.2308103630
 tryconnect> Will not repeat search for TS      2 same as TS     14

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     640 steps. Energy=    -532.3302652       time=       1.58
 Minus side of path:                     658 steps. Energy=    -532.3595905       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3302652 0.18795         -532.1423160 0.21727         -532.3595905  15.936  14.790   1.980  54.049
        Known (#15)                                             Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 15 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3448.8    
 decide> The unconnected minima in the chain and their distances are:
    14       15.11     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 14_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.7959 Dev= 1.32% S= 20.70 time= 1.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.94

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     883 steps. Energy=    -531.7117264       time=       2.35
 Minus side of path:                     753 steps. Energy=    -533.2433502       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7117264  2.7907         -528.9210585  4.3223         -533.2433502  20.403  14.654   3.074  34.803
        *NEW* (Placed in 16)                                    Known (#13)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 16 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3407.0    
 decide> The unconnected minima in the chain and their distances are:
    14       15.05    16 
 

 tryconnect> 140-iteration DNEB run for minima 14_F and 16_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.3893 Dev= 1.14% S= 18.56 time= 1.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  10.28

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     757 steps. Energy=    -535.5248512       time=       1.93
 Minus side of path:                     748 steps. Energy=    -531.6311099       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5248512  5.0406         -530.4842761  1.1468         -531.6311099  21.504  15.584   3.892  27.489
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2638.3    
 decide> The unconnected minima in the chain and their distances are:
     2        8.19    17    18       12.79    16 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0716 Dev= 0.01% S= 8.21 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     614 steps. Energy=    -535.5248512       time=       1.50
 Minus side of path:                     635 steps. Energy=    -535.5844042       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5248512 0.53508E-01     -535.4713433 0.11306         -535.5844042   8.896   8.186   2.887  37.057
        Known (#17)                                             Known (#2)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 16_S and 18_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.7040 Dev= 0.23% S= 16.10 time= 0.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.87

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1143 steps. Energy=    -534.6516838       time=       3.37
 Minus side of path:                     687 steps. Energy=    -531.4707859       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6516838  4.4377         -530.2140326  1.2568         -531.4707859  29.985  26.607   3.223  33.198
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 20 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2097.6    
 decide> The unconnected minima in the chain and their distances are:
    17       12.80     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.5508 Dev= 0.82% S= 17.38 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   9.99
 isnewts> transition state is the same as number        4 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 20 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2186.5    
 decide> The unconnected minima in the chain and their distances are:
    17       12.98    10 
 

 tryconnect> 105-iteration DNEB run for minima 10_S and 17_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 1.7409 Dev= 0.33% S= 17.67 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  10.79

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     681 steps. Energy=    -533.2433502       time=       1.74
 Minus side of path:                     732 steps. Energy=    -532.3595905       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2433502  1.5683         -531.6750535 0.68454         -532.3595905  15.791  14.582   5.626  19.018
        Known (#13)                                             Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 20 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2415.7    
 decide> The unconnected minima in the chain and their distances are:
    18       12.46    20    20        7.84    16 
 

 tryconnect> 105-iteration DNEB run for minima 18_F and 20_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7588 Dev= 0.43% S= 14.73 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        131
 DNEB run yielded 1 true transition state(s) time=  12.34
 isnewts> transition state is the same as number       24 energy=     -530.2140326217
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     914 steps. Energy=    -532.1254084       time=       2.47
 Minus side of path:                     686 steps. Energy=    -531.4707859       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1254084  1.9114         -530.2140326  1.2568         -531.4707859  25.539  23.253   2.295  46.619
        *NEW* (Placed in 21)                                    Known (#20)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 16_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6428 Dev= 0.05% S= 7.89 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     639 steps. Energy=    -531.4707859       time=       1.58
 Minus side of path:                     738 steps. Energy=    -531.7117264       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4707859 0.45799E-01     -531.4249868 0.28674         -531.7117264   9.770   7.838   2.179  49.111
        Known (#20)                                             Known (#16)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 21 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2537.6    
 decide> The unconnected minima in the chain and their distances are:
    17       13.64    13 
 

 tryconnect> 140-iteration DNEB run for minima 13_S and 17_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 2.9693 Dev= 1.59% S= 18.11 time= 1.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.42
 isnewts> transition state is the same as number       13 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 21 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2970.5    
 decide> The unconnected minima in the chain and their distances are:
     5       14.38     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= 0.1511 Dev= 0.23% S= 15.07 time= 1.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   8.01

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     655 steps. Energy=    -532.3457032       time=       1.62
 Minus side of path:                     664 steps. Energy=    -532.3792356       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3457032 0.18836         -532.1573457 0.22189         -532.3792356  16.059  14.923   2.000  53.512
        *NEW* (Placed in 22)                                    Known (#9)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 22 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3003.4    
 decide> The unconnected minima in the chain and their distances are:
     5       14.43    11 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 11_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.6848 Dev= 1.17% S= 20.49 time= 1.12
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.77

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     641 steps. Energy=    -533.8806703       time=       1.58
 Minus side of path:                     650 steps. Energy=    -535.5248512       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8806703 0.89658E-01     -533.7910123  1.7338         -535.5248512   4.913   4.688   8.342  12.827
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 24 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1218.1    
 decide> The unconnected minima in the chain and their distances are:
    17        9.91    24    23        6.25    13 
 

 checkpair> Energies of the minima in the pair    17   24 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 17_F and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 12.5126 Dev= 4.22% S= 13.42 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.19

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     720 steps. Energy=    -533.2353331       time=       1.82
 Minus side of path:                     627 steps. Energy=    -535.5248512       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2353331  7.0571         -526.1782714  9.3466         -535.5248512   8.642   7.667   5.309  20.155
        *NEW* (Placed in 25)                                    Known (#24)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0778 Dev= 0.41% S= 6.64 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=  15.57

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     652 steps. Energy=    -533.2353331       time=       1.61
 Minus side of path:                     682 steps. Energy=    -534.3593321       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2353331 0.37819         -532.8571436  1.5022         -534.3593321   7.146   6.520   8.459  12.650
        Known (#25)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 26 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1466.4    
 decide> The unconnected minima in the chain and their distances are:
    17       10.93    23    25        5.44    13 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.8434 Dev= 0.82% S= 16.08 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        128
 DNEB run yielded 1 true transition state(s) time=  12.83

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     634 steps. Energy=    -532.3595905       time=       1.55
 Minus side of path:                     625 steps. Energy=    -532.2807483       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3595905 0.93261E-01     -532.2663297 0.14419E-01     -532.2807483   7.646   7.298   2.899  36.914
        Known (#8)                                              *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to S set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 25_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0789 Dev= 0.00% S= 5.45 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.34

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     656 steps. Energy=    -533.2353331       time=       1.62
 Minus side of path:                     635 steps. Energy=    -533.2433502       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2353331 0.48206E-02     -533.2305125 0.12838E-01     -533.2433502   5.486   5.442   2.142  49.957
        Known (#25)                                             Known (#13)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 27 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1431.9    
 decide> The unconnected minima in the chain and their distances are:
     5       11.27    25 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 25_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 2.3532 Dev= 1.23% S= 16.13 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.94

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     693 steps. Energy=    -533.2433502       time=       1.73
 Minus side of path:                     834 steps. Energy=    -533.8806703       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2433502  9.5384         -523.7049152  10.176         -533.8806703  16.732   6.247   3.326  32.170
        Known (#5)                                              *NEW* (Placed in 28)
 Unconnected minimum 28 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 28 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     974.42    
 decide> The unconnected minima in the chain and their distances are:
    28        9.91    23 
 

 checkpair> Energies of the minima in the pair    23   28 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 23_S and 28_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 6.1020 Dev= 2.55% S= 13.82 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     680 steps. Energy=    -533.2353331       time=       1.70
 Minus side of path:                     661 steps. Energy=    -533.8806703       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2353331  9.0058         -524.2295298  9.6511         -533.8806703   5.578   3.860  15.550   6.881
        *NEW* (Placed in 29)                                    Known (#28)
 Unconnected minimum 29 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 29 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     974.39    
 decide> The unconnected minima in the chain and their distances are:
    29        9.91    25 
 

 checkpair> Energies of the minima in the pair    25   29 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 25_S and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 5.2036 Dev= 2.10% S= 13.84 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.53
 isnewts> transition state is the same as number       35 energy=     -524.2295298168
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     644 steps. Energy=    -533.8806703       time=       1.59
 Minus side of path:                     688 steps. Energy=    -533.2353331       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8806703  9.6511         -524.2295298  9.0058         -533.2353331   5.578   3.860  15.557   6.878
        Known (#28)                                             Known (#29)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 29 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1186.1    
 decide> The unconnected minima in the chain and their distances are:
    29       10.59    23 
 

 tryconnect> 105-iteration DNEB run for minima 23_S and 29_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 2.0196 Dev= 1.72% S= 15.52 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.82
 isnewts> transition state is the same as number        4 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 29 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1186.1    
 decide> The unconnected minima in the chain and their distances are:
    28       10.59    25 
 

 tryconnect> 105-iteration DNEB run for minima 25_S and 28_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.8376 Dev= 3.28% S= 15.46 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.65
 isnewts> transition state is the same as number       13 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 29 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1305.2    
 decide> The unconnected minima in the chain and their distances are:
    28       10.93    24 
 

 tryconnect> 105-iteration DNEB run for minima 24_S and 28_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 1.8477 Dev= 1.75% S= 16.08 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.85

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     636 steps. Energy=    -532.3066874       time=       1.57
 Minus side of path:                     636 steps. Energy=    -532.3792356       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3066874 0.16919E-01     -532.2897684 0.89467E-01     -532.3792356   7.690   7.337   2.929  36.535
        *NEW* (Placed in 30)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 30 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1431.9    
 decide> The unconnected minima in the chain and their distances are:
    29       11.27    13 
 

 tryconnect> 105-iteration DNEB run for minima 13_S and 29_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 1.9589 Dev= 1.41% S= 16.16 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.39
 isnewts> transition state is the same as number        4 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 30 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1602.9    
 decide> The unconnected minima in the chain and their distances are:
     5       11.70    23 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 23_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.8180 Dev= 2.47% S= 16.55 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.92
 isnewts> transition state is the same as number        4 energy=     -529.6657019401
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 30 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1602.9    
 decide> The unconnected minima in the chain and their distances are:
    28       11.70    13 
 

 tryconnect> 105-iteration DNEB run for minima 13_S and 28_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.8996 Dev= 2.11% S= 16.57 time= 0.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.44
 isnewts> transition state is the same as number       13 energy=     -529.6657019400
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 30 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1629.2    
 decide> The unconnected minima in the chain and their distances are:
    14       11.77    23 
 

 tryconnect> 105-iteration DNEB run for minima 14_F and 23_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 2.1230 Dev= 1.78% S= 16.53 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.48

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     651 steps. Energy=    -533.8806703       time=       1.61
 Minus side of path:                     662 steps. Energy=    -533.2353331       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8806703  8.7360         -525.1446285  8.0907         -533.2353331   4.680   3.861  15.279   7.003
        Known (#28)                                             Known (#29)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 30 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1629.2    
 decide> The unconnected minima in the chain and their distances are:
    28       11.77    10 
 

 tryconnect> 105-iteration DNEB run for minima 10_S and 28_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 1.7938 Dev= 1.84% S= 16.43 time= 0.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.51

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     667 steps. Energy=    -533.2353331       time=       1.65
 Minus side of path:                     644 steps. Energy=    -533.8806703       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2353331  8.0907         -525.1446285  8.7360         -533.8806703   4.680   3.861  15.283   7.001
        Known (#25)                                             Known (#23)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 30 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1667.0    
 decide> The unconnected minima in the chain and their distances are:
    29       11.86    26 
 

 tryconnect> 105-iteration DNEB run for minima 26_S and 29_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 2.0730 Dev= 0.60% S= 16.79 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.33

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     647 steps. Energy=    -533.8806703       time=       1.61
 Minus side of path:                     654 steps. Energy=    -535.0229686       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8806703 0.36795         -533.5127162  1.5103         -535.0229686   6.586   6.194   8.831  12.116
        Known (#28)                                             *NEW* (Placed in 31)
 Unconnected minimum 31 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 31 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1202.0    
 decide> The unconnected minima in the chain and their distances are:
    31       10.63    26 
 

 tryconnect> 105-iteration DNEB run for minima 26_S and 31_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 4.6512 Dev= 1.76% S= 15.75 time= 0.59
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=  15.19

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     680 steps. Energy=    -533.4232151       time=       1.70
 Minus side of path:                     633 steps. Energy=    -533.2231194       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4232151 0.20756         -533.2156598 0.74596E-02     -533.2231194  11.127  10.863   1.889  56.649
        *NEW* (Placed in 32)                                    *NEW* (Placed in 33)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 33 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1595.0    
 decide> The unconnected minima in the chain and their distances are:
    31       11.68    23 
 

 tryconnect> 105-iteration DNEB run for minima 23_S and 31_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.3814 Dev= 1.96% S= 16.88 time= 0.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.11

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     640 steps. Energy=    -533.8806703       time=       1.58
 Minus side of path:                     644 steps. Energy=    -535.0229686       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8806703 0.36795         -533.5127162  1.5103         -535.0229686   6.586   6.194   8.831  12.117
        Known (#23)                                             *NEW* (Placed in 34)
 Unconnected minimum 34 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 34 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     974.41    
 decide> The unconnected minima in the chain and their distances are:
    31        9.91    34 
 

 checkpair> Energies of the minima in the pair    31   34 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 31_F and 34_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 6.0941 Dev= 2.63% S= 13.92 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.07

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     657 steps. Energy=    -535.0229686       time=       1.64
 Minus side of path:                     647 steps. Energy=    -534.2478539       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0229686  9.6504         -525.3725327  8.8753         -534.2478539   3.464   1.961  36.546   2.928
        Known (#31)                                             *NEW* (Placed in 35)
 Unconnected minimum 35 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 35 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1029.2    
 decide> The unconnected minima in the chain and their distances are:
    35       10.10    34 
 

 tryconnect> 105-iteration DNEB run for minima 34_S and 35_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 2.5786 Dev= 2.30% S= 15.80 time= 0.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.94

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     666 steps. Energy=    -533.4232151       time=       1.66
 Minus side of path:                     673 steps. Energy=    -533.4575488       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4232151  2.6353         -530.7879364  2.6696         -533.4575488  17.022  10.143  15.749   6.794
        *NEW* (Placed in 36)                                    *NEW* (Placed in 37)
 Connection established between members of the U set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                              1009.49
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            322489 time=         633.67 %= 62.8
 OPTIM> # of energy+gradient+Hessian calls=      3951 time=         213.99 %= 21.2
