
 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 11:59:25
  [-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=    -533.4986140     RMS force=    0.7409726325E-06
 OPTIM> Final energy  =    -531.7254312     RMS force=    0.8034864820E-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=     4478.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.48     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 219 RMS= 6.4893 Dev= 8.03% S= 56.17 time= 1.77
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):        147
 DNEB run yielded 2 true transition state(s) time=  22.32

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     614 steps. Energy=    -532.4528690       time=       1.51
 Minus side of path:                     607 steps. Energy=    -533.8486825       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4528690  2.2362         -530.2166400  3.6320         -533.8486825   7.853   6.972   8.350  12.815
        *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:                     569 steps. Energy=    -532.4305542       time=       1.39
 Minus side of path:                     580 steps. Energy=    -532.4432529       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4305542 0.31115E-02     -532.4274427 0.15810E-01     -532.4432529   2.466   2.431  18.632   5.743
        *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      1 steps with      1 missing connections, weight=     8957.0    
 decide> The unconnected minima in the chain and their distances are:
     2       16.48     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.1748 Dev= 4.58% S= 98.35 time= 37.11
 Following    3 images are candidates for TS:    5   12   17  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):        144
 DNEB run yielded 3 true transition state(s) time=  28.31

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     555 steps. Energy=    -531.9155221       time=       1.37
 Minus side of path:                    1003 steps. Energy=    -535.3541602       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9155221 0.31969         -531.5958339  3.7583         -535.3541602  21.387  20.107   3.047  35.117
        *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:                     670 steps. Energy=    -531.5586738       time=       1.70
 Minus side of path:                     651 steps. Energy=    -530.1442208       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.5586738  1.7957         -529.7629386 0.38128         -530.1442208  15.111  13.508   5.613  19.063
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     621 steps. Energy=    -533.3384179       time=       1.54
 Minus side of path:                     707 steps. Energy=    -538.2010919       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3384179  1.9240         -531.4144018  6.7867         -538.2010919  31.113  28.813   4.047  26.442
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     13729.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.69    12    12       12.79     8     7       14.05     1 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 12_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1998 Dev= 0.19% S= 22.13 time= 2.59
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.01

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     599 steps. Energy=    -531.7254312       time=       1.49
 Minus side of path:                     747 steps. Energy=    -538.2010919       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7254312 0.57342E-01     -531.6680894  6.5330         -538.2010919  21.537  20.718   3.335  32.084
        Known (#2)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 12_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 234 RMS= 28.7477 Dev= 25.55% S= 23.95 time= 1.43
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.09

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     579 steps. Energy=    -535.5421791       time=       1.41
 Minus side of path:                     590 steps. Energy=    -535.1751579       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5421791  8.7755         -526.7667237  8.4084         -535.1751579   4.475   2.948   6.799  15.738
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 7_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0745 Dev= 0.31% S= 14.52 time= 1.15
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     651 steps. Energy=    -533.4986140       time=       1.63
 Minus side of path:                     569 steps. Energy=    -531.9155221       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.4986140  2.2773         -531.2213139 0.69421         -531.9155221  16.061  14.087   6.551  16.333
        Known (#1)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1694.4    
 decide> The unconnected minima in the chain and their distances are:
    12       11.84    14    13        3.31     8 
 

 tryconnect> 105-iteration DNEB run for minima 12_F and 14_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 6.2049 Dev= 0.71% S= 14.25 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.11

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     590 steps. Energy=    -538.2010919       time=       1.50
 Minus side of path:                     595 steps. Energy=    -538.9000502       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919  3.3239         -534.8771634  4.0229         -538.9000502   7.801   6.969   9.874  10.837
        Known (#12)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.4979 Dev= 1.93% S= 3.95 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.10

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     560 steps. Energy=    -535.1751579       time=       1.37
 Minus side of path:                     604 steps. Energy=    -535.3541602       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1751579 0.11302         -535.0621394 0.29202         -535.3541602   4.071   3.977   4.697  22.781
        Known (#14)                                             Known (#8)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     873.91    
 decide> The unconnected minima in the chain and their distances are:
    15        9.56    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 15_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.2303 Dev= 1.13% S= 11.32 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=   4.99

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     600 steps. Energy=    -535.9807509       time=       1.49
 Minus side of path:                     559 steps. Energy=    -535.3541602       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9807509 0.69129         -535.2894564 0.64704E-01     -535.3541602   3.928   3.844   9.388  11.397
        *NEW* (Placed in 16)                                    Known (#8)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     902.17    
 decide> The unconnected minima in the chain and their distances are:
    15        9.66    16 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 16_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.3327 Dev= 0.78% S= 11.32 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     564 steps. Energy=    -535.6803127       time=       1.40
 Minus side of path:                     686 steps. Energy=    -535.9807509       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6803127 0.57839E-01     -535.6224733 0.35828         -535.9807509  10.290   9.929   5.782  18.504
        *NEW* (Placed in 17)                                    Known (#16)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1052.0    
 decide> The unconnected minima in the chain and their distances are:
    15       10.17    13 
 

 tryconnect> 105-iteration DNEB run for minima 13_S and 15_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 121 RMS= 439611.6672 Dev= 11.68% S= 53.91 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.48

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     736 steps. Energy=    -533.2284411       time=       1.93
 Minus side of path:                     702 steps. Energy=    -532.4634636       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2284411  1.4440         -531.7844282 0.67904         -532.4634636  14.340  13.530   3.846  27.823
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1199.9    
 decide> The unconnected minima in the chain and their distances are:
    15       10.63     8 
 

 tryconnect> 105-iteration DNEB run for minima 8_S and 15_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 250 RMS= 27.9992 Dev= 24.39% S= 18.95 time= 1.53
 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=  24.04
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1561.6    
 decide> The unconnected minima in the chain and their distances are:
    15       11.60    17 
 

 tryconnect> 105-iteration DNEB run for minima 15_F and 17_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.5424 Dev= 0.52% S= 13.08 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   7.98

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     593 steps. Energy=    -538.5145183       time=       1.45
 Minus side of path:                     578 steps. Energy=    -538.9000502       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.5145183 0.12035         -538.3941642 0.50589         -538.9000502   5.002   4.552  12.980   8.243
        *NEW* (Placed in 20)                                    Known (#15)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1260.0    
 decide> The unconnected minima in the chain and their distances are:
    20       10.80    14 
 

 tryconnect> 105-iteration DNEB run for minima 14_S and 20_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.7386 Dev= 1.14% S= 12.99 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.50

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     759 steps. Energy=    -535.9807509       time=       1.97
 Minus side of path:                     580 steps. Energy=    -538.9000502       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9807509  5.0160         -530.9647159  7.9353         -538.9000502  17.297   9.690   3.881  27.568
        Known (#16)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -533.4986140  2.2773        -531.2213139 0.69421        -531.9155221  16.061  14.087   6.551  16.333
   3     -531.9155221 0.31969        -531.5958339  3.7583        -535.3541602  21.387  20.107   3.047  35.117
  11     -535.3541602 0.64704E-01    -535.2894564 0.69129        -535.9807509   3.928   3.844   9.388  11.397
  15     -535.9807509  5.0160        -530.9647159  7.9353        -538.9000502  17.297   9.690   3.881  27.568
   9     -538.9000502  4.0229        -534.8771634  3.3239        -538.2010919   7.801   6.969   9.874  10.837
   6     -538.2010919  6.5330        -531.6680894 0.57342E-01    -531.7254312  21.537  20.718   3.335  32.084

 Number of TS in the path       =      6
 Number of cycles               =     10

 Elapsed time=                               225.66
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             55802 time=         111.54 %= 49.4
 OPTIM> # of energy+gradient+Hessian calls=      1246 time=          67.70 %= 30.0
