
 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 11:45:00
  [-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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.3926357     RMS force=    0.8364403711E-06
 OPTIM> Final energy  =    -536.6920311     RMS force=    0.9806030296E-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=     39260.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.99     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 350 RMS= 0.4178 Dev= 4.85% S= 51.46 time= 7.21
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        171
 Converged to TS (number of iterations):         84
 DNEB run yielded 2 true transition state(s) time=  23.83

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     648 steps. Energy=    -535.9085676       time=       1.64
 Minus side of path:                     854 steps. Energy=    -537.7852268       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676 0.86563E-01     -535.8220043  1.9632         -537.7852268  15.292  13.599   2.497  42.848
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     576 steps. Energy=    -536.6240380       time=       1.40
 Minus side of path:                     613 steps. Energy=    -536.8351207       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.45302         -536.1710156 0.66411         -536.8351207   9.024   8.824   2.116  50.564
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     30205.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.51     4     3       30.93     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2669 Dev= 1.60% S= 9.96 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  11.61

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     578 steps. Energy=    -536.6920311       time=       1.41
 Minus side of path:                     569 steps. Energy=    -536.6240380       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6920311 0.37594         -536.3160896 0.30795         -536.6240380   6.042   4.789   6.984  15.320
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 3_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2127 Dev= 1.33% S= 39.63 time= 5.82
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):        108
 Converged to TS (number of iterations):        135
 DNEB run yielded 2 true transition state(s) time=  23.20

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     642 steps. Energy=    -532.3681720       time=       1.59
 Minus side of path:                     613 steps. Energy=    -532.3033072       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3681720 0.13769         -532.2304819 0.72825E-01     -532.3033072   8.000   7.688   3.176  33.687
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     645 steps. Energy=    -535.9085676       time=       1.61
 Minus side of path:                     832 steps. Energy=    -537.7852268       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676 0.86563E-01     -535.8220043  1.9632         -537.7852268  15.292  13.598   2.498  42.841
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     31537.    
 decide> The unconnected minima in the chain and their distances are:
     5        9.67     4     3        9.91     9     9       30.95     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7548 Dev= 0.52% S= 10.85 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.93
 isnewts> transition state is the same as number        3 energy=     -536.3160896409
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     568 steps. Energy=    -536.6240380       time=       1.41
 Minus side of path:                     584 steps. Energy=    -536.6920311       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.30795         -536.3160896 0.37594         -536.6920311   6.042   4.789   6.987  15.315
        Known (#5)                                              Known (#2)
 Alternative path found between members of the F set.

 checkpair> Energies of the minima in the pair     3    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3659 Dev= 1.33% S= 15.41 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        231
 DNEB run yielded 1 true transition state(s) time=  24.85
 isnewts> transition state is the same as number        5 energy=     -535.8220042818
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     636 steps. Energy=    -535.9085676       time=       1.58
 Minus side of path:                     837 steps. Energy=    -537.7852268       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676 0.86563E-01     -535.8220043  1.9632         -537.7852268  15.292  13.599   2.497  42.858
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 9_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0794 Dev= 0.58% S= 34.22 time= 5.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=  11.86
 isnewts> transition state is the same as number        4 energy=     -532.2304818787
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     589 steps. Energy=    -532.3033072       time=       1.47
 Minus side of path:                     626 steps. Energy=    -532.3681720       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3033072 0.72825E-01     -532.2304819 0.13769         -532.3681720   8.000   7.688   3.176  33.687
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     36709.    
 decide> The unconnected minima in the chain and their distances are:
     5       33.23     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 5_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1872 Dev= 2.20% S= 46.51 time= 5.84
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):        172
 DNEB run yielded 2 true transition state(s) time=  24.52

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     680 steps. Energy=    -536.2547232       time=       1.71
 Minus side of path:                     722 steps. Energy=    -535.9085676       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2547232  2.8168         -533.4379184  2.4706         -535.9085676  11.994   8.111  11.638   9.194
        *NEW* (Placed in 11)                                    Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     588 steps. Energy=    -536.0384601       time=       1.44
 Minus side of path:                     641 steps. Energy=    -536.3399650       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0384601 0.43350E-01     -535.9951099 0.34486         -536.3399650   8.858   8.241   5.595  19.123
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     37978.    
 decide> The unconnected minima in the chain and their distances are:
     6       33.61     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 6_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2339 Dev= 2.74% S= 47.94 time= 7.14
 Following    3 images are candidates for TS:    2    5    7  
 Converged to TS (number of iterations):         78
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):        114
 DNEB run yielded 3 true transition state(s) time=  27.02
 isnewts> transition state is the same as number        4 energy=     -532.2304818793
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number        9 energy=     -533.4379184122
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     676 steps. Energy=    -536.2547232       time=       1.71
 Minus side of path:                     732 steps. Energy=    -535.9085676       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2547232  2.8168         -533.4379184  2.4706         -535.9085676  11.994   8.111  11.611   9.215
        Known (#11)                                             Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     656 steps. Energy=    -535.0284361       time=       1.63
 Minus side of path:                     649 steps. Energy=    -535.0297769       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0284361  2.7094         -532.3189947  2.7108         -535.0297769  16.304  10.163  15.452   6.925
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     38072.    
 decide> The unconnected minima in the chain and their distances are:
     2       13.02    10    10       32.98     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8574 Dev= 0.50% S= 19.96 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.68

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     589 steps. Energy=    -536.8730585       time=       1.50
 Minus side of path:                     577 steps. Energy=    -536.6920311       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8730585  5.7753         -531.0977519  5.5943         -536.6920311   9.594   8.071  13.554   7.894
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 10_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0940 Dev= 1.11% S= 35.82 time= 5.88
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   9.12
 isnewts> transition state is the same as number        4 energy=     -532.2304818787
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     37025.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91    17    16        4.49    10    11       33.01     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)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4319 Dev= 1.18% S= 15.43 time= 0.39
 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=  24.09

 tryconnect> 70-iteration DNEB run for minima 10_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.2341 Dev= 0.80% S= 5.42 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.82

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     540 steps. Energy=    -537.7852268       time=       1.31
 Minus side of path:                     558 steps. Energy=    -536.8730585       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7852268  1.4336         -536.3516012 0.52146         -536.8730585   5.863   4.496  31.078   3.443
        Known (#10)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 11_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2019 Dev= 1.03% S= 39.06 time= 5.85
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):        141
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time=  19.81
 isnewts> transition state is the same as number        9 energy=     -533.4379184121
 tryconnect> Will not repeat search for TS      2 same as TS      9

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     719 steps. Energy=    -532.3033072       time=       1.80
 Minus side of path:                     882 steps. Energy=    -535.9085676       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3033072 0.41597         -531.8873369  4.0212         -535.9085676  35.285  33.558   2.016  53.068
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     2281.0    
 decide> The unconnected minima in the chain and their distances are:
     5       10.99    17     7        9.84     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9878 Dev= 1.34% S= 16.91 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.66

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     658 steps. Energy=    -535.1965373       time=       1.62
 Minus side of path:                     657 steps. Energy=    -535.0575844       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1965373  2.3409         -532.8555896  2.2020         -535.0575844  16.789  10.224  15.090   7.091
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 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)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1379 Dev= 0.02% S= 9.85 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     635 steps. Energy=    -532.3926357       time=       1.55
 Minus side of path:                     620 steps. Energy=    -532.3375756       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3926357 0.60641E-01     -532.3319946 0.55810E-02     -532.3375756   7.232   7.172   2.359  45.361
        Known (#1)                                              *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1970.8    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91    17     7        2.84    20 
 

 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_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 770 RMS= 0.1909 Dev= 5.67% S= 23.03 time= 34.30
 Following    2 images are candidates for TS:    7   11  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=  30.42

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     653 steps. Energy=    -535.1965373       time=       1.69
 Minus side of path:                     651 steps. Energy=    -535.0575844       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1965373  2.3409         -532.8555896  2.2020         -535.0575844  16.790  10.226  15.077   7.097
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2628 Dev= 0.01% S= 2.84 time= 0.36
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.63

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     587 steps. Energy=    -532.3375756       time=       1.42
 Minus side of path:                     615 steps. Energy=    -532.3681720       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3375756 0.24014E-03     -532.3373354 0.30837E-01     -532.3681720   2.844   2.842   2.884  37.095
        Known (#20)                                             Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1948.8    
 decide> The unconnected minima in the chain and their distances are:
     5        4.16    13    13       12.34    17 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0295 Dev= 0.02% S= 4.17 time= 0.36
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.78

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     577 steps. Energy=    -536.6240380       time=       1.41
 Minus side of path:                     540 steps. Energy=    -536.3399650       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.29715         -536.3268852 0.13080E-01     -536.3399650   4.230   4.156   4.081  26.219
        Known (#5)                                              Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 13_F and 17_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0441 Dev= 0.76% S= 17.19 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.81

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     673 steps. Energy=    -537.1222452       time=       1.67
 Minus side of path:                     666 steps. Energy=    -536.6240380       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1222452  5.3393         -531.7829779  4.8411         -536.6240380  22.359  13.589   8.662  12.353
        *NEW* (Placed in 23)                                    Known (#5)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1579.9    
 decide> The unconnected minima in the chain and their distances are:
    23       11.65    17 
 

 tryconnect> 105-iteration DNEB run for minima 17_S and 23_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2437 Dev= 0.05% S= 12.17 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.22

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     576 steps. Energy=    -536.6240380       time=       1.41
 Minus side of path:                     545 steps. Energy=    -536.3399650       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.29715         -536.3268852 0.13080E-01     -536.3399650   4.230   4.156   4.081  26.219
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 25 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     690.30    
 decide> The unconnected minima in the chain and their distances are:
    23        8.34    25    24        4.79    17 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 25_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5500 Dev= 0.40% S= 8.67 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.89
 isnewts> transition state is the same as number       22 energy=     -536.3268851863
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     581 steps. Energy=    -536.6240380       time=       1.43
 Minus side of path:                     544 steps. Energy=    -536.3399650       time=       1.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.29715         -536.3268852 0.13080E-01     -536.3399650   4.230   4.156   4.081  26.220
        Known (#24)                                             Known (#25)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 17_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1091 Dev= 0.07% S= 4.93 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.64

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     570 steps. Energy=    -536.6240380       time=       1.40
 Minus side of path:                     584 steps. Energy=    -536.6920311       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.30795         -536.3160896 0.37594         -536.6920311   6.042   4.789   6.984  15.320
        Known (#24)                                             Known (#17)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 25 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     914.56    
 decide> The unconnected minima in the chain and their distances are:
    23        9.71    24 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 24_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2868 Dev= 0.17% S= 10.01 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.22

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     583 steps. Energy=    -536.0384601       time=       1.45
 Minus side of path:                     638 steps. Energy=    -536.3399650       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0384601 0.43350E-01     -535.9951099 0.34486         -536.3399650   8.858   8.241   5.596  19.122
        *NEW* (Placed in 26)                                    Known (#25)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     34.268    
 decide> The unconnected minima in the chain and their distances are:
    23        3.25    26 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 26_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.3730 Dev= 0.73% S= 3.80 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     575 steps. Energy=    -536.0384601       time=       1.47
 Minus side of path:                     633 steps. Energy=    -536.5345007       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0384601 0.21220E-01     -536.0172397 0.51726         -536.5345007   5.219   4.873  15.941   6.712
        Known (#26)                                             *NEW* (Placed in 27)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 27 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     68.536    
 decide> The unconnected minima in the chain and their distances are:
    23        3.25    26 
 

 tryconnect> 245-iteration DNEB run for minima 23_F and 26_S using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0578 Dev= 2.91% S= 4.65 time= 3.61
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     558 steps. Energy=    -537.5384851       time=       1.44
 Minus side of path:                     570 steps. Energy=    -538.7884793       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.5384851  8.1515         -529.3870341  9.4014         -538.7884793   8.502   7.486  12.676   8.441
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 29 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     102.80    
 decide> The unconnected minima in the chain and their distances are:
    23        3.25    26 
 

 tryconnect> 455-iteration DNEB run for minima 23_F and 26_S using 13 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 455 RMS= 0.1700 Dev= 6.27% S= 5.84 time= 12.09
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.06
 isnewts> transition state is the same as number       27 energy=     -529.3870340769
 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:                     634 steps. Energy=    -537.5384851       time=       1.61
 Minus side of path:                     568 steps. Energy=    -538.7884793       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.5384851  8.1515         -529.3870341  9.4014         -538.7884793   8.879   7.821   8.156  13.119
        Known (#28)                                             Known (#29)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 29 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     124.38    
 decide> The unconnected minima in the chain and their distances are:
    23        4.36    28    28        3.46    27 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 28_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1130 Dev= 0.42% S= 4.55 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     541 steps. Energy=    -537.1222452       time=       1.36
 Minus side of path:                     621 steps. Energy=    -537.5384851       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1222452 0.88307E-03     -537.1213621 0.41712         -537.5384851   4.499   4.366  16.247   6.586
        Known (#23)                                             Known (#28)
 Unconnected minimum 28 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 27_S and 28_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.5458 Dev= 1.15% S= 4.01 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     547 steps. Energy=    -536.5345007       time=       1.33
 Minus side of path:                     472 steps. Energy=    -536.5327650       time=       1.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5345007 0.17606E-02     -536.5327400 0.24985E-04     -536.5327650   0.282   0.282  15.597   6.860
        Known (#27)                                             *NEW* (Placed in 30)
 Unconnected minimum 30 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 30 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     39.134    
 decide> The unconnected minima in the chain and their distances are:
    28        3.40    30 
 

 tryconnect> 70-iteration DNEB run for minima 28_F and 30_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.4962 Dev= 0.31% S= 3.97 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.06

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     580 steps. Energy=    -536.4287583       time=       1.43
 Minus side of path:                     593 steps. Energy=    -536.5345007       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4287583 0.38909E-01     -536.3898497 0.14465         -536.5345007   5.104   4.896   5.980  17.894
        *NEW* (Placed in 31)                                    Known (#27)
 Unconnected minimum 31 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 31 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     69.314    
 decide> The unconnected minima in the chain and their distances are:
    28        4.11    31 
 

 tryconnect> 70-iteration DNEB run for minima 28_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.2455 Dev= 0.87% S= 4.69 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.93
 isnewts> transition state is the same as number       31 energy=     -536.3898496806
 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:                     586 steps. Energy=    -536.4287583       time=       1.45
 Minus side of path:                     585 steps. Energy=    -536.5327650       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4287583 0.38909E-01     -536.3898497 0.14292         -536.5327650   5.094   4.895   5.818  18.392
        Known (#31)                                             Known (#30)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 31 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     78.268    
 decide> The unconnected minima in the chain and their distances are:
    28        3.40    30 
 

 tryconnect> 245-iteration DNEB run for minima 28_F and 30_S using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.0206 Dev= 1.64% S= 4.77 time= 3.62
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.60
 isnewts> transition state is the same as number       27 energy=     -529.3870340769
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 31 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     82.525    
 decide> The unconnected minima in the chain and their distances are:
    28        3.46    27 
 

 tryconnect> 245-iteration DNEB run for minima 27_S and 28_F using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0235 Dev= 2.58% S= 4.88 time= 3.58
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.61
 isnewts> transition state is the same as number       27 energy=     -529.3870340769
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 31 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     117.40    
 decide> The unconnected minima in the chain and their distances are:
    28        3.40    30 
 

 tryconnect> 490-iteration DNEB run for minima 28_F and 30_S using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 490 RMS= 0.2569 Dev= 5.62% S= 5.23 time= 13.95
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.51
 isnewts> transition state is the same as number       27 energy=     -529.3870340768
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 31 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     123.79    
 decide> The unconnected minima in the chain and their distances are:
    28        3.46    27 
 

 tryconnect> 490-iteration DNEB run for minima 27_S and 28_F using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 490 RMS= 0.0742 Dev= 5.22% S= 5.21 time= 13.96
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.61
 isnewts> transition state is the same as number       27 energy=     -529.3870340769
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 31 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     138.63    
 decide> The unconnected minima in the chain and their distances are:
    28        4.11    31 
 

 tryconnect> 315-iteration DNEB run for minima 28_F and 31_S using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 315 RMS= 0.2565 Dev= 9.80% S= 5.61 time= 5.85
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.81
 isnewts> transition state is the same as number       27 energy=     -529.3870340768
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 31 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     152.70    
 decide> The unconnected minima in the chain and their distances are:
    28        5.34    26 
 

 tryconnect> 70-iteration DNEB run for minima 26_S and 28_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5478 Dev= 0.76% S= 6.05 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.24
 isnewts> transition state is the same as number       26 energy=     -536.0172397385
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     571 steps. Energy=    -536.0384601       time=       1.38
 Minus side of path:                     634 steps. Energy=    -536.5345007       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.0384601 0.21220E-01     -536.0172397 0.51726         -536.5345007   5.220   4.873  15.898   6.731
        Known (#26)                                             Known (#27)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 31 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     194.63    
 decide> The unconnected minima in the chain and their distances are:
    23        5.80    30 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 30_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3482 Dev= 0.62% S= 6.35 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.18
 isnewts> transition state is the same as number       26 energy=     -536.0172397387
 tryconnect> Will not repeat search for TS      1 same as TS     26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 31 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     207.94    
 decide> The unconnected minima in the chain and their distances are:
    28        4.11    31 
 

 tryconnect> 595-iteration DNEB run for minima 28_F and 31_S using 17 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      89.85007793    
 Double-ended search iterations= 595 RMS= 0.3960 Dev= 2.74% S= 5.15 time= 20.64
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.95
 isnewts> transition state is the same as number       27 energy=     -529.3870340769
 tryconnect> Will not repeat search for TS      1 same as TS     27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 31 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     213.84    
 decide> The unconnected minima in the chain and their distances are:
    23        5.98    27 
 

 tryconnect> 70-iteration DNEB run for minima 23_F and 27_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5731 Dev= 0.56% S= 6.55 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.59
 isnewts> transition state is the same as number       26 energy=     -536.0172397384
 tryconnect> Will not repeat search for TS      1 same as TS     26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 31 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     234.50    
 decide> The unconnected minima in the chain and their distances are:
    29        6.17    27 
 

 tryconnect> 70-iteration DNEB run for minima 27_S and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4056 Dev= 0.09% S= 6.26 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.26

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     545 steps. Energy=    -536.5345007       time=       1.48
 Minus side of path:                     562 steps. Energy=    -538.7906742       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5345007 0.27736E-01     -536.5067650  2.2839         -538.7906742   6.534   6.160   6.344  16.868
        Known (#27)                                             *NEW* (Placed in 32)
 Unconnected minimum 32 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 32 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=    0.42587E-01
 decide> The unconnected minima in the chain and their distances are:
    29        0.35    32 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 32_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0010 Dev= 0.00% S= 0.35 time= 0.36
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   1.55

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     499 steps. Energy=    -538.7884793       time=       1.19
 Minus side of path:                     517 steps. Energy=    -538.7906742       time=       1.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.7884793 0.27204E-03     -538.7882073 0.24669E-02     -538.7906742   0.350   0.349  18.027   5.936
        Known (#29)                                             Known (#32)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  17     -532.3926357 0.60641E-01    -532.3319946 0.55810E-02    -532.3375756   7.232   7.172   2.359  45.361
  19     -532.3375756 0.24014E-03    -532.3373354 0.30837E-01    -532.3681720   2.844   2.842   2.884  37.095
   4     -532.3681720 0.13769        -532.2304819 0.72825E-01    -532.3033072   8.000   7.688   3.176  33.687
  15     -532.3033072 0.41597        -531.8873369  4.0212        -535.9085676  35.285  33.558   2.016  53.068
   5     -535.9085676 0.86563E-01    -535.8220043  1.9632        -537.7852268  15.292  13.598   2.498  42.841
  14     -537.7852268  1.4336        -536.3516012 0.52146        -536.8730585   5.863   4.496  31.078   3.443
  13     -536.8730585  5.7753        -531.0977519  5.5943        -536.6920311   9.594   8.071  13.554   7.894
  24     -536.6920311 0.37594        -536.3160896 0.30795        -536.6240380   6.042   4.789   6.984  15.320
  22     -536.6240380 0.29715        -536.3268852 0.13080E-01    -536.3399650   4.230   4.156   4.081  26.219
  25     -536.3399650 0.34486        -535.9951099 0.43350E-01    -536.0384601   8.858   8.241   5.596  19.122
  26     -536.0384601 0.21220E-01    -536.0172397 0.51726        -536.5345007   5.219   4.873  15.941   6.712
  34     -536.5345007 0.27736E-01    -536.5067650  2.2839        -538.7906742   6.534   6.160   6.344  16.868
  35     -538.7906742 0.24669E-02    -538.7882073 0.27204E-03    -538.7884793   0.350   0.349  18.027   5.936
  27     -538.7884793  9.4014        -529.3870341  8.1515        -537.5384851   8.502   7.486  12.676   8.441
  29     -537.5384851 0.41712        -537.1213621 0.88307E-03    -537.1222452   4.499   4.366  16.247   6.586
  21     -537.1222452  5.3393        -531.7829779  4.8411        -536.6240380  22.359  13.589   8.662  12.353
   3     -536.6240380 0.30795        -536.3160896 0.37594        -536.6920311   6.042   4.789   6.984  15.320

 Number of TS in the path       =     17
 Number of cycles               =     30

 Elapsed time=                               629.95
 OPTIM> # of energy calls=                        458 time=           0.91 %=  0.1
 OPTIM> # of energy+gradient calls=            161346 time=         326.55 %= 51.8
 OPTIM> # of energy+gradient+Hessian calls=      3235 time=         176.14 %= 28.0
