
 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 11:58:59
  [-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


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -529.2977480     RMS force=    0.9916472446E-06
 OPTIM> Final energy  =    -531.2788149     RMS force=    0.8938313991E-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=     26550.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.83     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1144 Dev= 0.58% S= 37.66 time= 4.69
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  10.58

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     609 steps. Energy=    -528.7219065       time=       1.55
 Minus side of path:                     634 steps. Energy=    -530.2510894       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.7219065 0.25652E-01     -528.6962548  1.5548         -530.2510894   7.361   6.296   3.089  34.636
        *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=     21037.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.57     4     3       26.71     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4512 Dev= 0.55% S= 16.99 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=  12.60

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     602 steps. Energy=    -529.1028565       time=       1.48
 Minus side of path:                     619 steps. Energy=    -529.3107981       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.1028565  1.3338         -527.7690454  1.5418         -529.3107981  16.519  15.325   2.494  42.900
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0926 Dev= 0.66% S= 28.19 time= 4.54
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):        121
 DNEB run yielded 2 true transition state(s) time=  20.96

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     686 steps. Energy=    -529.9905163       time=       1.75
 Minus side of path:                     592 steps. Energy=    -531.3899566       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9905163 0.52212         -529.4684011  1.9216         -531.3899566  11.678   9.651   2.510  42.627
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     653 steps. Energy=    -530.2649582       time=       1.64
 Minus side of path:                     615 steps. Energy=    -530.4368463       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2649582 0.54173         -529.7232309 0.71362         -530.4368463   8.509   6.847   7.954  13.452
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     21563.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.83    10    10        7.26     3     4       26.93     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.2206 Dev= 0.48% S= 17.74 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.81

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     644 steps. Energy=    -530.2510894       time=       1.63
 Minus side of path:                     599 steps. Energy=    -528.7219065       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2510894  1.5548         -528.6962548 0.25652E-01     -528.7219065   7.361   6.296   3.089  34.637
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 10_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1934 Dev= 0.59% S= 7.38 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.59

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     623 steps. Energy=    -530.4368463       time=       1.60
 Minus side of path:                     613 steps. Energy=    -528.7219065       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4368463  1.9413         -528.4955144 0.22639         -528.7219065   7.850   7.264   3.179  33.660
        Known (#10)                                             Known (#3)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0632 Dev= 1.20% S= 29.13 time= 4.56
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         97
 Converged to TS (number of iterations):         74
 DNEB run yielded 2 true transition state(s) time=  16.69

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     629 steps. Energy=    -529.2191175       time=       1.54
 Minus side of path:                     622 steps. Energy=    -529.1568191       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.2191175 0.91229E-01     -529.1278890 0.28930E-01     -529.1568191   8.310   8.253   1.727  61.940
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     628 steps. Energy=    -532.1493765       time=       1.55
 Minus side of path:                     639 steps. Energy=    -531.8911926       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1493765  1.8335         -530.3158963  1.5753         -531.8911926   8.730   7.606   3.162  33.842
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 16 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     18558.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.99    15    16       25.20    14    13       10.70     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 15_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5622 Dev= 0.47% S= 17.51 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.22

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     612 steps. Energy=    -532.1493765       time=       1.52
 Minus side of path:                     624 steps. Energy=    -531.2788149       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1493765  1.6511         -530.4982893 0.78053         -531.2788149   7.107   4.749  31.253   3.424
        Known (#15)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 14_U and 16_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1399 Dev= 0.60% S= 27.31 time= 3.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.77

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     826 steps. Energy=    -531.8734201       time=       2.16
 Minus side of path:                     635 steps. Energy=    -530.6091825       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8734201  2.2363         -529.6370761 0.97211         -530.6091825  25.315  21.785   1.840  58.137
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 13_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2313 Dev= 0.12% S= 11.35 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     674 steps. Energy=    -529.9905163       time=       1.70
 Minus side of path:                     633 steps. Energy=    -529.2191175       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9905163 0.80054         -529.1899739 0.29144E-01     -529.2191175  10.356   9.892   4.684  22.844
        Known (#7)                                              Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 19 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     2030.9    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91    17    16        3.86    18    19        7.81    14     8        8.06     1 
 

 checkpair> Energies of the minima in the pair     2   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7504 Dev= 0.44% S= 15.37 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.46

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     623 steps. Energy=    -531.2788149       time=       1.53
 Minus side of path:                     589 steps. Energy=    -530.2726270       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2788149  1.8568         -529.4219856 0.85064         -530.2726270   7.642   7.243   3.124  34.255
        Known (#2)                                              *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 16_U and 18_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0601 Dev= 0.04% S= 3.89 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     585 steps. Energy=    -531.8734201       time=       1.42
 Minus side of path:                     625 steps. Energy=    -531.8911926       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8734201 0.38605E-01     -531.8348147 0.56378E-01     -531.8911926   4.027   3.856   6.006  17.814
        Known (#18)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 19_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2275 Dev= 0.12% S= 7.87 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     748 steps. Energy=    -531.3899566       time=       1.90
 Minus side of path:                     620 steps. Energy=    -529.1568191       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3899566  2.2555         -529.1344132 0.22406E-01     -529.1568191  13.095  12.492   2.805  38.147
        Known (#8)                                              Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2361 Dev= 0.75% S= 8.59 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.91
 isnewts> transition state is the same as number        3 energy=     -529.4684010663
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     672 steps. Energy=    -529.9905163       time=       1.69
 Minus side of path:                     583 steps. Energy=    -531.3899566       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9905163 0.52212         -529.4684011  1.9216         -531.3899566  11.678   9.651   2.508  42.670
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 20 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     2462.1    
 decide> The unconnected minima in the chain and their distances are:
    20        3.89    11    11        9.91     4     4        5.24    18    19       10.87     1 
 

 tryconnect> 70-iteration DNEB run for minima 11_U and 20_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.1567 Dev= 0.88% S= 3.98 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     626 steps. Energy=    -530.2726270       time=       1.54
 Minus side of path:                     607 steps. Energy=    -530.2510894       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2726270 0.57552E-01     -530.2150752 0.36014E-01     -530.2510894   4.080   3.894   5.810  18.415
        Known (#20)                                             Known (#11)
 Unconnected minimum 11 found its way to F set.

 checkpair> Energies of the minima in the pair     4   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_U and 11_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1514 Dev= 1.07% S= 15.26 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.28

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     759 steps. Energy=    -528.0717689       time=       1.93
 Minus side of path:                     797 steps. Energy=    -528.6148875       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.0717689  2.4994         -525.5724139  3.0425         -528.6148875  35.880  31.968   2.036  52.546
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 18_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.4732 Dev= 0.57% S= 6.63 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     629 steps. Energy=    -531.8734201       time=       1.55
 Minus side of path:                     576 steps. Energy=    -530.2510894       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8734201  2.2548         -529.6186174 0.63247         -530.2510894   6.779   5.249  32.660   3.276
        Known (#18)                                             Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 19_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2854 Dev= 0.21% S= 11.55 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.69
 isnewts> transition state is the same as number        3 energy=     -529.4684010662
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     2353.4    
 decide> The unconnected minima in the chain and their distances are:
    12        9.91     3    19        8.65     8     7        9.01     1 
 

 checkpair> Energies of the minima in the pair     3   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_U and 12_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9157 Dev= 1.05% S= 15.09 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  10.12

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     615 steps. Energy=    -528.4944274       time=       1.51
 Minus side of path:                     705 steps. Energy=    -529.8790615       time=       1.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4944274 0.90248         -527.5919514  2.2871         -529.8790615  17.026  13.982   6.808  15.717
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 19_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1123 Dev= 0.19% S= 8.68 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     606 steps. Energy=    -530.6091825       time=       1.48
 Minus side of path:                     616 steps. Energy=    -531.3899566       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6091825 0.20428E-01     -530.5887543 0.80120         -531.3899566   8.931   8.653   3.483  30.724
        Known (#19)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3160 Dev= 0.57% S= 9.66 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.37

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     658 steps. Energy=    -529.8430551       time=       1.63
 Minus side of path:                     625 steps. Energy=    -529.2977480       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8430551 0.76992         -529.0731397 0.22461         -529.2977480   7.652   4.899  30.802   3.474
        *NEW* (Placed in 25)                                    Known (#1)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 25 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1588.0    
 decide> The unconnected minima in the chain and their distances are:
    20       10.65     4     8        7.25    25 
 

 tryconnect> 105-iteration DNEB run for minima 4_U and 20_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.4364 Dev= 1.02% S= 16.53 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   9.82

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     620 steps. Energy=    -530.6277407       time=       1.58
 Minus side of path:                     581 steps. Energy=    -529.6835080       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6277407  1.2226         -529.4051206 0.27839         -529.6835080   5.791   4.324   7.305  14.647
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 25_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1779 Dev= 0.67% S= 7.38 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.15
 isnewts> transition state is the same as number        3 energy=     -529.4684010663
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 27 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1897.7    
 decide> The unconnected minima in the chain and their distances are:
    20       11.21    16     7        7.88    25 
 

 tryconnect> 105-iteration DNEB run for minima 16_U and 20_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9658 Dev= 0.50% S= 17.39 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=  10.87

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     664 steps. Energy=    -531.8911926       time=       1.65
 Minus side of path:                     760 steps. Energy=    -530.2208670       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8911926  3.1527         -528.7384622  1.4824         -530.2208670  25.925  21.092   1.914  55.901
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 25_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0396 Dev= 0.03% S= 7.89 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.67

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     606 steps. Energy=    -529.8430551       time=       1.48
 Minus side of path:                     626 steps. Energy=    -529.9905163       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8430551 0.46052E-01     -529.7970027 0.19351         -529.9905163   7.992   7.884   1.738  61.555
        Known (#25)                                             Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 29 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1117.1    
 decide> The unconnected minima in the chain and their distances are:
    20        5.23    28    28        9.91    16 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 28_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8511 Dev= 0.70% S= 6.59 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.90

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     597 steps. Energy=    -530.2726270       time=       1.46
 Minus side of path:                     602 steps. Energy=    -531.8911926       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2726270 0.61034         -529.6622855  2.2289         -531.8911926   6.757   5.236  32.639   3.278
        Known (#20)                                             Known (#28)
 Unconnected minimum 28 found its way to F set.

 checkpair> Energies of the minima in the pair    16   28 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 16_S and 28_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.4740 Dev= 1.40% S= 15.25 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  12.74

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     608 steps. Energy=    -531.9461311       time=       1.49
 Minus side of path:                     625 steps. Energy=    -530.6673558       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9461311  1.3594         -530.5867660 0.80590E-01     -530.6673558   8.955   8.056   3.783  28.284
        *NEW* (Placed in 30)                                    *NEW* (Placed in 31)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 31 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1202.7    
 decide> The unconnected minima in the chain and their distances are:
    28       10.63    18 
 

 tryconnect> 105-iteration DNEB run for minima 18_S and 28_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6682 Dev= 0.59% S= 16.36 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   8.49

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     680 steps. Energy=    -530.2208670       time=       1.70
 Minus side of path:                     721 steps. Energy=    -531.8911926       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2208670  1.6597         -528.5611751  3.3300         -531.8911926  25.482  20.974   1.923  55.628
        Known (#29)                                             Known (#28)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 31 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1409.7    
 decide> The unconnected minima in the chain and their distances are:
    11       11.21    18 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 18_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7525 Dev= 0.57% S= 17.38 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=  12.15
 isnewts> transition state is the same as number       23 energy=     -528.7384622427
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     673 steps. Energy=    -531.8911926       time=       1.69
 Minus side of path:                     765 steps. Energy=    -530.2208670       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8911926  3.1527         -528.7384622  1.4824         -530.2208670  25.924  21.086   1.916  55.856
        Known (#28)                                             Known (#29)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 31 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1459.3    
 decide> The unconnected minima in the chain and their distances are:
    20       11.34     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 20_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.1105 Dev= 0.46% S= 16.56 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.26
 isnewts> transition state is the same as number        5 energy=     -528.6962547947
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     646 steps. Energy=    -530.2510894       time=       1.62
 Minus side of path:                     595 steps. Energy=    -528.7219065       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2510894  1.5548         -528.6962548 0.25652E-01     -528.7219065   7.361   6.296   3.093  34.594
        Known (#11)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 31 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1608.4    
 decide> The unconnected minima in the chain and their distances are:
    12       11.72     4 
 

 tryconnect> 105-iteration DNEB run for minima 4_S and 12_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4977 Dev= 0.29% S= 16.71 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.59
 isnewts> transition state is the same as number        1 energy=     -528.6962547947
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     639 steps. Energy=    -530.2510894       time=       1.61
 Minus side of path:                     600 steps. Energy=    -528.7219065       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2510894  1.5548         -528.6962548 0.25652E-01     -528.7219065   7.361   6.296   3.093  34.593
        Known (#4)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 31 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1608.4    
 decide> The unconnected minima in the chain and their distances are:
    11       11.72     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 11_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1090 Dev= 0.42% S= 16.73 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.07
 isnewts> transition state is the same as number        5 energy=     -528.6962547946
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 31 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1633.8    
 decide> The unconnected minima in the chain and their distances are:
    20       11.78    18 
 

 tryconnect> 105-iteration DNEB run for minima 18_S and 20_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5805 Dev= 0.54% S= 17.75 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   8.86

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     891 steps. Energy=    -531.7615936       time=       2.36
 Minus side of path:                     747 steps. Energy=    -530.5277354       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7615936  2.1402         -529.6213961 0.90634         -530.5277354  18.236   7.689   4.164  25.698
        *NEW* (Placed in 32)                                    *NEW* (Placed in 33)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 33 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1702.0    
 decide> The unconnected minima in the chain and their distances are:
    11       11.94    16 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 16_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.7326 Dev= 0.57% S= 17.94 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  11.40
 isnewts> transition state is the same as number       23 energy=     -528.7384622427
 tryconnect> Will not repeat search for TS      1 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 33 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1702.0    
 decide> The unconnected minima in the chain and their distances are:
    28       11.94     4 
 

 tryconnect> 105-iteration DNEB run for minima 4_S and 28_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0562 Dev= 0.76% S= 17.86 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   9.61
 isnewts> transition state is the same as number       27 energy=     -528.5611751238
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     669 steps. Energy=    -530.2208670       time=       1.70
 Minus side of path:                     730 steps. Energy=    -531.8911926       time=       1.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2208670  1.6597         -528.5611751  3.3300         -531.8911926  25.480  20.972   1.925  55.595
        Known (#29)                                             Known (#28)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 33 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1813.9    
 decide> The unconnected minima in the chain and their distances are:
    20       12.20    17 
 

 tryconnect> 105-iteration DNEB run for minima 17_S and 20_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1192 Dev= 0.32% S= 16.72 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.54

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     673 steps. Energy=    -530.2726270       time=       1.69
 Minus side of path:                     742 steps. Energy=    -528.6292691       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2726270  3.1616         -527.1110207  1.5182         -528.6292691  25.638  20.788   1.904  56.190
        Known (#20)                                             *NEW* (Placed in 34)
 Unconnected minimum 34 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 34 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1853.1    
 decide> The unconnected minima in the chain and their distances are:
    12       12.28    10 
 

 tryconnect> 105-iteration DNEB run for minima 10_S and 12_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5084 Dev= 0.30% S= 17.15 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   8.18

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     607 steps. Energy=    -529.9045975       time=       1.50
 Minus side of path:                     833 steps. Energy=    -531.7059070       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9045975  1.9784         -527.9262449  3.7797         -531.7059070  21.089  17.849   2.591  41.292
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 36 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1895.2    
 decide> The unconnected minima in the chain and their distances are:
    12       12.38    16 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 16_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9098 Dev= 0.50% S= 17.72 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  10.28

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     946 steps. Energy=    -531.8734201       time=       2.54
 Minus side of path:                     640 steps. Energy=    -530.9107706       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8734201  2.9206         -528.9528486  1.9579         -530.9107706  25.880  21.816   2.014  53.115
        Known (#18)                                             *NEW* (Placed in 37)
 Unconnected minimum 37 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 37 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1895.2    
 decide> The unconnected minima in the chain and their distances are:
    28       12.38     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 28_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6897 Dev= 0.49% S= 17.69 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  10.84

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     909 steps. Energy=    -531.8734201       time=       2.44
 Minus side of path:                     646 steps. Energy=    -530.9107706       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8734201  2.9206         -528.9528486  1.9579         -530.9107706  25.879  21.815   2.014  53.139
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 39 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1030.1    
 decide> The unconnected minima in the chain and their distances are:
    28        3.86    38    39        9.91    37 
 

 tryconnect> 70-iteration DNEB run for minima 28_F and 38_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0867 Dev= 0.06% S= 3.89 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     613 steps. Energy=    -531.8911926       time=       1.50
 Minus side of path:                     591 steps. Energy=    -531.8734201       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8911926 0.56378E-01     -531.8348147 0.38605E-01     -531.8734201   4.027   3.856   6.006  17.814
        Known (#28)                                             Known (#38)
 Unconnected minimum 38 found its way to F set.

 checkpair> Energies of the minima in the pair    37   39 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 37_S and 39_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2036 Dev= 1.40% S= 15.39 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   8.26

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     715 steps. Energy=    -530.9107706       time=       1.81
 Minus side of path:                     831 steps. Energy=    -533.2976233       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9107706  1.0984         -529.8123850  3.4852         -533.2976233  20.836  17.241   3.387  31.595
        Known (#37)                                             *NEW* (Placed in 40)
 Unconnected minimum 40 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 40 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     973.87    
 decide> The unconnected minima in the chain and their distances are:
    38        9.91    18 
 

 checkpair> Energies of the minima in the pair    18   38 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 18_S and 38_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.9238 Dev= 1.20% S= 15.26 time= 0.31
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 40 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1202.7    
 decide> The unconnected minima in the chain and their distances are:
    38       10.63    16 
 

 tryconnect> 105-iteration DNEB run for minima 16_S and 38_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5013 Dev= 0.63% S= 16.42 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   7.81

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     720 steps. Energy=    -531.7615936       time=       1.82
 Minus side of path:                     863 steps. Energy=    -531.7615936       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7615936  2.0284         -529.7332365  2.0284         -531.7615936  17.784   0.190   1.646  65.005
        Known (#32)                                             Known (#32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 40 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1409.7    
 decide> The unconnected minima in the chain and their distances are:
    38       11.21     4 
 

 tryconnect> 105-iteration DNEB run for minima 4_S and 38_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.3961 Dev= 0.59% S= 17.41 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  12.08
 isnewts> transition state is the same as number       23 energy=     -528.7384622427
 tryconnect> Will not repeat search for TS      1 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 40 minima and 39 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     1670.5    
 decide> The unconnected minima in the chain and their distances are:
    39        6.78    35    36       11.08    10 
 

 tryconnect> 70-iteration DNEB run for minima 35_U and 39_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2237 Dev= 0.58% S= 7.36 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.94

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     616 steps. Energy=    -530.7875699       time=       1.56
 Minus side of path:                     692 steps. Energy=    -530.9107706       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7875699 0.58236         -530.2052137 0.70556         -530.9107706  12.129   5.338   5.970  17.923
        *NEW* (Placed in 41)                                    Known (#39)
 Unconnected minimum 41 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 10_S and 36_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8062 Dev= 0.55% S= 17.54 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   7.02

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     638 steps. Energy=    -531.7059070       time=       1.69
 Minus side of path:                     808 steps. Energy=    -531.8734201       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7059070  2.4220         -529.2839035  2.5895         -531.8734201  14.404   9.994   3.130  34.187
        *NEW* (Placed in 42)                                    Known (#18)
 Unconnected minimum 42 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 42 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     1102.2    
 decide> The unconnected minima in the chain and their distances are:
    41        5.04    35    36        9.91    42 
 

 tryconnect> 70-iteration DNEB run for minima 35_U and 41_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2699 Dev= 0.75% S= 6.16 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     624 steps. Energy=    -529.9045975       time=       1.94
 Minus side of path:                     682 steps. Energy=    -530.7875699       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.9045975 0.40202         -529.5025788  1.2850         -530.7875699   9.631   5.043  22.731   4.707
        Known (#35)                                             Known (#41)
 Unconnected minimum 35 found its way to F set.

 checkpair> Energies of the minima in the pair    36   42 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 36_F and 42_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8606 Dev= 1.03% S= 15.31 time= 0.32
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  11.90

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     646 steps. Energy=    -531.8734201       time=       1.81
 Minus side of path:                     704 steps. Energy=    -531.9461311       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8734201  2.5976         -529.2758360  2.6703         -531.9461311  20.596  18.698   2.894  36.973
        Known (#38)                                             *NEW* (Placed in 43)
 Unconnected minimum 43 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 43 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1420.3    
 decide> The unconnected minima in the chain and their distances are:
    41       11.24    37 
 

 tryconnect> 105-iteration DNEB run for minima 37_S and 41_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 5.2488 Dev= 1.99% S= 17.41 time= 0.69
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         96
 DNEB run yielded 1 true transition state(s) time=  10.75

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     675 steps. Energy=    -533.4761191       time=       2.01
 Minus side of path:                     585 steps. Energy=    -534.9768465       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4761191  2.3046         -531.1715100  3.8053         -534.9768465   9.251   7.666  11.655   9.180
        *NEW* (Placed in 44)                                    *NEW* (Placed in 45)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 45 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     1716.6    
 decide> The unconnected minima in the chain and their distances are:
    35       11.97    37 
 

 tryconnect> 105-iteration DNEB run for minima 35_F and 37_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5166 Dev= 1.40% S= 17.72 time= 0.70
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  11.69

 >>>>>  Path run for ts 45 ...
 Plus  side of path:                     639 steps. Energy=    -533.4761191       time=       1.59
 Minus side of path:                     698 steps. Energy=    -534.9768465       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4761191  2.4969         -530.9792466  3.9976         -534.9768465  13.947   7.650  11.915   8.980
        Known (#44)                                             Known (#45)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 45 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     1811.3    
 decide> The unconnected minima in the chain and their distances are:
    36       12.19    15 
 

 tryconnect> 105-iteration DNEB run for minima 15_S and 36_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7196 Dev= 0.53% S= 18.07 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  11.76
 isnewts> transition state is the same as number       35 energy=     -528.9528485556
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 46 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     933 steps. Energy=    -531.6006734       time=       2.50
 Minus side of path:                     654 steps. Energy=    -530.9107706       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6006734  2.6478         -528.9528486  1.9579         -530.9107706  26.827  22.392   1.928  55.500
        *NEW* (Placed in 46)                                    Known (#37)
 Unconnected minimum 46 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 46 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1079.1    
 decide> The unconnected minima in the chain and their distances are:
    38       10.26    46 
 

 tryconnect> 105-iteration DNEB run for minima 38_F and 46_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8235 Dev= 1.04% S= 15.93 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   9.78
 isnewts> transition state is the same as number       31 energy=     -529.6213960679
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 47 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     769 steps. Energy=    -530.5277354       time=       1.97
 Minus side of path:                     897 steps. Energy=    -531.7615936       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5277354 0.90634         -529.6213961  2.1402         -531.7615936  18.232   7.681   4.168  25.670
        Known (#33)                                             Known (#32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 46 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1251.1    
 decide> The unconnected minima in the chain and their distances are:
    28       10.78    46 
 

 tryconnect> 105-iteration DNEB run for minima 28_F and 46_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8577 Dev= 0.86% S= 16.16 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  13.73
 isnewts> transition state is the same as number       31 energy=     -529.6213960681
 tryconnect> Will not repeat search for TS      1 same as TS     31
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 46 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1622.2    
 decide> The unconnected minima in the chain and their distances are:
    11       11.75    46 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 46_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7449 Dev= 0.68% S= 17.59 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  10.24
 isnewts> transition state is the same as number       27 energy=     -528.5611751238
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 46 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1779.9    
 decide> The unconnected minima in the chain and their distances are:
    20       12.12    46 
 

 tryconnect> 105-iteration DNEB run for minima 20_F and 46_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4373 Dev= 0.63% S= 17.78 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  11.30
 isnewts> transition state is the same as number       23 energy=     -528.7384622427
 tryconnect> Will not repeat search for TS      1 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 46 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1904.5    
 decide> The unconnected minima in the chain and their distances are:
    12       12.40    46 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 46_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5331 Dev= 0.64% S= 17.99 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.45

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     622 steps. Energy=    -530.2510894       time=       1.56
 Minus side of path:                     591 steps. Energy=    -529.9850007       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2510894 0.28424         -529.9668517 0.18149E-01     -529.9850007   2.796   2.709   3.042  35.171
        Known (#4)                                              *NEW* (Placed in 47)
 Unconnected minimum 47 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 47 minima and 48 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1081.9    
 decide> The unconnected minima in the chain and their distances are:
    11       10.27    47 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 47_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5783 Dev= 1.03% S= 15.93 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  12.08

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     617 steps. Energy=    -529.1352500       time=       1.69
 Minus side of path:                     664 steps. Energy=    -530.3112246       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.1352500 0.37022         -528.7650313  1.5462         -530.3112246  10.481   7.695   2.435  43.942
        *NEW* (Placed in 48)                                    *NEW* (Placed in 49)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 49 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1253.1    
 decide> The unconnected minima in the chain and their distances are:
    20       10.78    47 
 

 tryconnect> 105-iteration DNEB run for minima 20_F and 47_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1150 Dev= 0.97% S= 16.33 time= 0.69
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 49 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1423.3    
 decide> The unconnected minima in the chain and their distances are:
    12       11.25    47 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 47_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3565 Dev= 0.51% S= 16.64 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  11.58

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                     813 steps. Energy=    -530.6277407       time=       2.67
 Minus side of path:                     646 steps. Energy=    -528.0717689       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6277407  3.7931         -526.8346873  1.2371         -528.0717689  29.932  26.738   2.272  47.089
        *NEW* (Placed in 50)                                    Known (#21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 50 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1434.2    
 decide> The unconnected minima in the chain and their distances are:
    38       11.28    47 
 

 tryconnect> 105-iteration DNEB run for minima 38_F and 47_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4617 Dev= 1.25% S= 17.08 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  12.90
 isnewts> transition state is the same as number       23 energy=     -528.7384622427
 tryconnect> Will not repeat search for TS      1 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 50 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1656.0    
 decide> The unconnected minima in the chain and their distances are:
    28       11.83    47 
 

 tryconnect> 105-iteration DNEB run for minima 28_F and 47_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5813 Dev= 1.02% S= 17.43 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        135
 DNEB run yielded 1 true transition state(s) time=  12.43
 isnewts> transition state is the same as number       23 energy=     -528.7384622427
 tryconnect> Will not repeat search for TS      1 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 50 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1917.0    
 decide> The unconnected minima in the chain and their distances are:
    28       12.42    15 
 

 tryconnect> 105-iteration DNEB run for minima 15_S and 28_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.3644 Dev= 0.62% S= 17.01 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  11.11
 isnewts> transition state is the same as number       23 energy=     -528.7384622427
 tryconnect> Will not repeat search for TS      1 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 50 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1945.6    
 decide> The unconnected minima in the chain and their distances are:
    39        9.91    37 
 

 checkpair> Energies of the minima in the pair    37   39 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 37_S and 39_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 770 RMS= 0.0691 Dev= 3.68% S= 21.23 time= 34.10
 Following    2 images are candidates for TS:   10   14  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         79
 DNEB run yielded 2 true transition state(s) time=  12.67

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                     585 steps. Energy=    -533.2935852       time=       1.43
 Minus side of path:                     623 steps. Energy=    -533.4115878       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2935852  8.9577         -524.3358746  9.0757         -533.4115878   4.039   1.744  92.720   1.154
        *NEW* (Placed in 51)                                    *NEW* (Placed in 52)
 Connection established between members of the U set.

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     622 steps. Energy=    -530.3020688       time=       1.54
 Minus side of path:                    1068 steps. Energy=    -533.3095325       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3020688  1.6909         -528.6111417  4.6984         -533.3095325  17.382  14.865   3.903  27.418
        *NEW* (Placed in 53)                                    *NEW* (Placed in 54)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 54 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1946.9    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91    17 
 

 checkpair> Energies of the minima in the pair     2   17 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 2_F and 17_S using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 770 RMS= 0.1381 Dev= 6.59% S= 23.36 time= 34.05
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         80
 Converged to TS (number of iterations):        111
 DNEB run yielded 2 true transition state(s) time=  17.64
 isnewts> transition state is the same as number        2 energy=     -527.7690454249
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                     661 steps. Energy=    -531.2788149       time=       1.64
 Minus side of path:                     704 steps. Energy=    -530.2313481       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2788149  1.5312         -529.7476638 0.48368         -530.2313481  19.664  16.155   2.551  41.944
        Known (#2)                                              *NEW* (Placed in 55)
 Unconnected minimum 55 found its way to F set.

 >>>>>  Path run for ts 54 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     597 steps. Energy=    -529.1028565       time=       1.46
 Minus side of path:                     599 steps. Energy=    -529.3107981       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.1028565  1.3338         -527.7690454  1.5418         -529.3107981  16.519  15.326   2.492  42.930
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 55 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1947.7    
 decide> The unconnected minima in the chain and their distances are:
    11        9.91     4 
 

 checkpair> Energies of the minima in the pair     4   11 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 4_S and 11_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 770 RMS= 0.3769 Dev= 15.02% S= 24.98 time= 34.01
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   8.97
 isnewts> transition state is the same as number       33 energy=     -527.1110207084
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 55 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     757 steps. Energy=    -528.6292691       time=       1.92
 Minus side of path:                     668 steps. Energy=    -530.2726270       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.6292691  1.5182         -527.1110207  3.1616         -530.2726270  25.637  20.785   1.906  56.149
        Known (#34)                                             Known (#20)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 55 minima and 55 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1947.7    
 decide> The unconnected minima in the chain and their distances are:
    38        9.91    18 
 

 checkpair> Energies of the minima in the pair    18   38 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 18_S and 38_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 770 RMS= 0.0881 Dev= 4.83% S= 20.70 time= 34.04
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.06

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                    1177 steps. Energy=    -531.7615936       time=       3.39
 Minus side of path:                     632 steps. Energy=    -531.8734201       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7615936  10.208         -521.5533888  10.320         -531.8734201  22.398  18.855   2.822  37.922
        *NEW* (Placed in 56)                                    Known (#38)
 Unconnected minimum 56 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 56 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1948.0    
 decide> The unconnected minima in the chain and their distances are:
    12        9.91     3 
 

 checkpair> Energies of the minima in the pair     3   12 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 3_S and 12_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 770 RMS= 0.0510 Dev= 3.97% S= 20.08 time= 33.99
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  10.30
 isnewts> transition state is the same as number       22 energy=     -529.4051205948
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 57 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     634 steps. Energy=    -530.6277407       time=       1.57
 Minus side of path:                     612 steps. Energy=    -529.6835080       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6277407  1.2226         -529.4051206 0.27839         -529.6835080   5.791   4.324   7.307  14.644
        Known (#26)                                             Known (#27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 56 minima and 57 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1948.0    
 decide> The unconnected minima in the chain and their distances are:
    28        9.91    16 
 

 checkpair> Energies of the minima in the pair    16   28 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 16_S and 28_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 770 RMS= 0.1216 Dev= 3.92% S= 20.29 time= 34.03
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.77

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                     763 steps. Energy=    -529.6503771       time=       1.99
 Minus side of path:                     743 steps. Energy=    -530.1574866       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.6503771  2.5808         -527.0695277  3.0880         -530.1574866  35.398  31.363   2.059  51.974
        *NEW* (Placed in 57)                                    *NEW* (Placed in 58)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 58 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1751.8    
 decide> The unconnected minima in the chain and their distances are:
    29        4.87    58    58       11.78    37 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 58_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3991 Dev= 1.76% S= 5.43 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.46

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                     604 steps. Energy=    -530.1592292       time=       1.53
 Minus side of path:                     642 steps. Energy=    -530.1574866       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1592292 0.59049E-01     -530.1001800 0.57307E-01     -530.1574866   8.167   8.004   2.507  42.683
        *NEW* (Placed in 59)                                    Known (#58)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 37_S and 58_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6305 Dev= 0.81% S= 15.87 time= 0.66
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  25.88
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 59 minima and 59 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     1949.0    
 decide> The unconnected minima in the chain and their distances are:
    36        9.91    42 
 

 checkpair> Energies of the minima in the pair    36   42 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 36_F and 42_S using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 770 RMS= 0.0470 Dev= 4.41% S= 21.56 time= 34.50
 Following    2 images are candidates for TS:    9   13  
 Converged to TS (number of iterations):        113
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=  14.92

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                     613 steps. Energy=    -531.9461311       time=       1.54
 Minus side of path:                     612 steps. Energy=    -531.4233137       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9461311 0.80032         -531.1458082 0.27751         -531.4233137   5.123   4.952   4.049  26.423
        Known (#43)                                             *NEW* (Placed in 60)
 Unconnected minimum 60 found its way to F set.

 >>>>>  Path run for ts 61 ...
 Plus  side of path:                     748 steps. Energy=    -530.3020688       time=       2.10
 Minus side of path:                     739 steps. Energy=    -531.7059070       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3020688  8.6712         -521.6309110  10.075         -531.7059070  21.931  13.038   2.948  36.298
        Known (#53)                                             Known (#42)
 Unconnected minimum 53 found its way to S set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                              1182.16
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            287361 time=         572.92 %= 48.5
 OPTIM> # of energy+gradient+Hessian calls=      6588 time=         360.02 %= 30.5
