
 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 11:58:02
  [-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=    -529.8728231     RMS force=    0.9447379237E-06
 OPTIM> Final energy  =    -527.5497216     RMS force=    0.9680774898E-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=     2683.0    
 decide> The unconnected minima in the chain and their distances are:
     2       13.90     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      2.550936371    
 Double-ended search iterations= 140 RMS= 1.2726 Dev= 2.39% S= 19.56 time= 1.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     661 steps. Energy=    -530.9975087       time=       1.71
 Minus side of path:                     727 steps. Energy=    -529.3520802       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  3.9156         -527.0819494  2.2701         -529.3520802  20.324  12.409   9.142  11.704
        *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      2 steps with      2 missing connections, weight=     3511.7    
 decide> The unconnected minima in the chain and their distances are:
     2        7.51     4     4       14.56     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4891 Dev= 0.40% S= 7.87 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.98

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     621 steps. Energy=    -529.8728231       time=       1.53
 Minus side of path:                     697 steps. Energy=    -530.9975087       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231  1.5015         -528.3713638  2.6261         -530.9975087  18.752  17.272   4.325  24.741
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4871 Dev= 1.81% S= 19.73 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.45
 isnewts> transition state is the same as number        1 energy=     -527.0819494448
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     665 steps. Energy=    -530.9975087       time=       1.66
 Minus side of path:                    1008 steps. Energy=    -531.0613716       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  3.9156         -527.0819494  3.9794         -531.0613716  25.561  16.555   4.706  22.737
        Known (#3)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2033.4    
 decide> The unconnected minima in the chain and their distances are:
     2       10.19     6     5        9.92     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2347 Dev= 0.07% S= 10.49 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.02

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     718 steps. Energy=    -530.9975087       time=       1.85
 Minus side of path:                     574 steps. Energy=    -527.5497216       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  3.4530         -527.5444755 0.52461E-02     -527.5497216  10.671  10.198   3.349  31.948
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9297 Dev= 1.32% S= 15.37 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.36
 isnewts> transition state is the same as number        1 energy=     -527.0819494448
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1949.7    
 decide> The unconnected minima in the chain and their distances are:
     5        9.92     1 
 

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 1_S and 5_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 770 RMS= 0.2104 Dev= 10.25% S= 20.78 time= 34.16
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   7.79

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     637 steps. Energy=    -532.3570695       time=       1.59
 Minus side of path:                     770 steps. Energy=    -531.8541018       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3570695  8.9162         -523.4409050  8.4132         -531.8541018   9.529   4.044  21.975   4.869
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2924.5    
 decide> The unconnected minima in the chain and their distances are:
     5        9.92     1 
 

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #3)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.1267 Dev= 5.53% S= 21.22 time= 38.99
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     593 steps. Energy=    -530.9975087       time=       1.45
 Minus side of path:                     660 steps. Energy=    -529.4054500       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  8.7547         -522.2427845  7.1627         -529.4054500   8.463   7.690   9.388  11.398
        Known (#6)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2942.8    
 decide> The unconnected minima in the chain and their distances are:
    10       14.33     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 1.5905 Dev= 1.62% S= 19.39 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   6.64
 isnewts> transition state is the same as number        1 energy=     -527.0819494447
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     4459.2    
 decide> The unconnected minima in the chain and their distances are:
     5       14.68     8     8       10.91     1 
 

 tryconnect> 140-iteration DNEB run for minima 5_F and 8_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.7740 Dev= 0.93% S= 20.77 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.12

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     680 steps. Energy=    -532.4786512       time=       1.74
 Minus side of path:                     625 steps. Energy=    -529.8728231       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4786512  2.9093         -529.5693712 0.30345         -529.8728231  11.295   8.924   3.843  27.840
        *NEW* (Placed in 11)                                    Known (#5)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3557 Dev= 0.15% S= 11.80 time= 0.66
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.34

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     599 steps. Energy=    -529.8728231       time=       1.47
 Minus side of path:                     747 steps. Energy=    -532.4786512       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231 0.29915         -529.5736779  2.9050         -532.4786512  14.599   8.928   3.838  27.876
        Known (#1)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     974.23    
 decide> The unconnected minima in the chain and their distances are:
    11        9.91    12 
 

 checkpair> Energies of the minima in the pair    11   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_F and 12_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.8285 Dev= 0.95% S= 15.14 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.24

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     740 steps. Energy=    -532.3570695       time=       1.96
 Minus side of path:                     693 steps. Energy=    -531.8541018       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3570695  3.3874         -528.9696697  2.8844         -531.8541018  18.545  10.564  13.150   8.137
        Known (#8)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     456.77    
 decide> The unconnected minima in the chain and their distances are:
    11        7.01    13     8        4.82    12 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4355 Dev= 0.49% S= 7.40 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.59

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     633 steps. Energy=    -531.8541018       time=       1.58
 Minus side of path:                     616 steps. Energy=    -531.8147601       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8541018 0.19195         -531.6621521 0.15261         -531.8147601   6.784   5.816   2.144  49.917
        Known (#13)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0552 Dev= 0.13% S= 4.84 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.15

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     620 steps. Energy=    -532.3570695       time=       1.55
 Minus side of path:                     611 steps. Energy=    -532.4786512       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3570695 0.43679E-01     -532.3133901 0.16526         -532.4786512   5.464   4.817   2.154  49.670
        Known (#8)                                              Known (#12)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     102.07    
 decide> The unconnected minima in the chain and their distances are:
    11        4.67    14 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 14_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3925 Dev= 1.45% S= 5.20 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.23

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     675 steps. Energy=    -531.8541018       time=       1.68
 Minus side of path:                     728 steps. Energy=    -531.9253418       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8541018 0.57363         -531.2804713 0.64487         -531.9253418  16.301  14.509   5.132  20.849
        Known (#13)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     204.14    
 decide> The unconnected minima in the chain and their distances are:
    11        4.67    14 
 

 tryconnect> 350-iteration DNEB run for minima 11_F and 14_S using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 350 RMS= 0.2696 Dev= 5.42% S= 6.15 time= 7.08
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.25

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     635 steps. Energy=    -531.8147601       time=       1.57
 Minus side of path:                     601 steps. Energy=    -532.4786512       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8147601  8.0208         -523.7939152  8.6847         -532.4786512   5.118   4.674  20.144   5.312
        Known (#14)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -529.8728231 0.29915        -529.5736779  2.9050        -532.4786512  14.599   8.928   3.838  27.876
  11     -532.4786512 0.16526        -532.3133901 0.43679E-01    -532.3570695   5.464   4.817   2.154  49.670
   9     -532.3570695  3.3874        -528.9696697  2.8844        -531.8541018  18.545  10.564  13.150   8.137
  10     -531.8541018 0.19195        -531.6621521 0.15261        -531.8147601   6.784   5.816   2.144  49.917
  13     -531.8147601  8.0208        -523.7939152  8.6847        -532.4786512   5.118   4.674  20.144   5.312
   7     -532.4786512  2.9093        -529.5693712 0.30345        -529.8728231  11.295   8.924   3.843  27.840
   2     -529.8728231  1.5015        -528.3713638  2.6261        -530.9975087  18.752  17.272   4.325  24.741
   4     -530.9975087  3.4530        -527.5444755 0.52461E-02    -527.5497216  10.671  10.198   3.349  31.948

 Number of TS in the path       =      8
 Number of cycles               =     11

 Elapsed time=                               225.60
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             71858 time=         142.94 %= 63.4
 OPTIM> # of energy+gradient+Hessian calls=       860 time=          46.71 %= 20.7
