
 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 05/28/2012 at 09:51:26
  [-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=    -533.9330584     RMS force=    0.9619652859E-06
 OPTIM> Final energy  =    -532.4369020     RMS force=    0.9305464924E-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=     1413.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.22     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4947 Dev= 0.47% S= 17.32 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.77

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     652 steps. Energy=    -533.3022531       time=       1.58
 Minus side of path:                     842 steps. Energy=    -535.5910788       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3022531  1.5514         -531.7508884  3.8402         -535.5910788  31.967  28.799   4.337  24.670
        *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=     2038.0    
 decide> The unconnected minima in the chain and their distances are:
     2        8.08     3     3       11.47     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4950 Dev= 0.37% S= 9.72 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     642 steps. Energy=    -533.3022531       time=       1.56
 Minus side of path:                     659 steps. Energy=    -532.9881337       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3022531 0.65314         -532.6491133 0.33902         -532.9881337   6.833   5.674   3.787  28.257
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4528 Dev= 0.40% S= 16.34 time= 0.74
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.47
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1578.6    
 decide> The unconnected minima in the chain and their distances are:
     2        7.00     5     5       10.73     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3147 Dev= 0.58% S= 8.05 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.43

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     677 steps. Energy=    -532.9872745       time=       1.65
 Minus side of path:                     715 steps. Energy=    -533.2224333       time=       1.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9872745 0.67152         -532.3157568 0.90668         -533.2224333  16.370  10.717   7.363  14.533
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.9530 Dev= 0.44% S= 15.92 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.83
 isnewts> transition state is the same as number        1 energy=     -531.7508883692
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     660 steps. Energy=    -533.3022531       time=       1.61
 Minus side of path:                     892 steps. Energy=    -535.6984321       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3022531  1.5514         -531.7508884  3.9475         -535.6984321  32.341  29.003   4.010  26.685
        Known (#3)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1608.1    
 decide> The unconnected minima in the chain and their distances are:
     2        7.09     6     6       10.78     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4432 Dev= 0.34% S= 8.13 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.04
 isnewts> transition state is the same as number        3 energy=     -532.3157568231
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     736 steps. Energy=    -533.2224333       time=       1.83
 Minus side of path:                     673 steps. Energy=    -532.9872745       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2224333 0.90668         -532.3157568 0.67152         -532.9872745  16.370  10.717   7.360  14.538
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5434 Dev= 0.97% S= 16.02 time= 0.74
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.76
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2827.7    
 decide> The unconnected minima in the chain and their distances are:
     2       11.22     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 805 RMS= 0.8607 Dev= 3.76% S= 19.75 time= 37.03
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.16

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     637 steps. Energy=    -533.3022531       time=       1.55
 Minus side of path:                     638 steps. Energy=    -533.7776849       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3022531  8.2620         -525.0402495  8.7374         -533.7776849   4.364   3.409  21.832   4.901
        Known (#3)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1606.5    
 decide> The unconnected minima in the chain and their distances are:
     2        7.02     9     9       10.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5296 Dev= 0.70% S= 8.63 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.02

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     661 steps. Energy=    -533.9330584       time=       1.61
 Minus side of path:                     640 steps. Energy=    -532.4369020       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9330584  1.5576         -532.3754170 0.61485E-01     -532.4369020   6.494   5.297  30.272   3.535
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5054 Dev= 0.42% S= 15.79 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  11.27

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     662 steps. Energy=    -532.9881337       time=       1.61
 Minus side of path:                     931 steps. Energy=    -535.6984321       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9881337  1.0008         -531.9873190  3.7111         -535.6984321  32.505  29.952   3.309  32.339
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     974.17    
 decide> The unconnected minima in the chain and their distances are:
    10        9.91     1 
 

 checkpair> Energies of the minima in the pair     1   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0193 Dev= 0.71% S= 15.21 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  10.44

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     645 steps. Energy=    -533.8809487       time=       1.57
 Minus side of path:                     863 steps. Energy=    -536.0481429       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8809487 0.52390E-01     -533.8285587  2.2196         -536.0481429  19.998  19.169   3.171  33.741
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     1115.7    
 decide> The unconnected minima in the chain and their distances are:
    10        4.14     5     8        9.91    12    11        4.14     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8572 Dev= 0.57% S= 4.72 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  10.32

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     673 steps. Energy=    -532.9881337       time=       1.64
 Minus side of path:                     935 steps. Energy=    -535.6984321       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9881337  1.0008         -531.9873190  3.7111         -535.6984321  32.504  29.950   3.311  32.319
        Known (#5)                                              Known (#8)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     8   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.9688 Dev= 0.09% S= 13.34 time= 0.39
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.02

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.9580 Dev= 1.06% S= 4.75 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        152
 DNEB run yielded 1 true transition state(s) time=  14.39
 isnewts> transition state is the same as number        8 energy=     -531.9873189604
 tryconnect> Try the path again for ts      1 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:                     662 steps. Energy=    -532.9881337       time=       1.61
 Minus side of path:                     890 steps. Energy=    -535.5910788       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9881337  1.0008         -531.9873190  3.6038         -535.5910788  31.997  29.542   3.608  29.656
        Known (#11)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     1195.1    
 decide> The unconnected minima in the chain and their distances are:
    10        4.26     6     6        1.19     5     4        9.91    15    11        4.14     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 2.5808 Dev= 1.14% S= 4.89 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        136
 DNEB run yielded 1 true transition state(s) time=  13.10
 isnewts> transition state is the same as number       10 energy=     -531.9873189604
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     662 steps. Energy=    -532.9881337       time=       1.61
 Minus side of path:                     944 steps. Energy=    -535.6984321       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9881337  1.0008         -531.9873190  3.7111         -535.6984321  32.514  29.964   3.298  32.448
        Known (#5)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0080 Dev= 0.02% S= 1.20 time= 0.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.09

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     599 steps. Energy=    -532.9872745       time=       1.43
 Minus side of path:                     574 steps. Energy=    -532.9881337       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9872745 0.61692E-04     -532.9872128 0.92093E-03     -532.9881337   1.196   1.193  19.046   5.618
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     4   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 8.5667 Dev= 1.02% S= 13.54 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        156
 DNEB run yielded 1 true transition state(s) time=  15.93

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     970 steps. Energy=    -535.5910788       time=       2.63
 Minus side of path:                    1110 steps. Energy=    -535.8902618       time=       3.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5910788  3.3996         -532.1914432  3.6988         -535.8902618  57.424  31.956   3.241  33.010
        Known (#15)                                             *NEW* (Placed in 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 #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 315 RMS= 0.0570 Dev= 7.95% S= 5.61 time= 5.79
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.41

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     650 steps. Energy=    -533.9330584       time=       1.58
 Minus side of path:                     655 steps. Energy=    -532.9881337       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9330584  8.9353         -524.9977151  7.9904         -532.9881337   5.954   4.141   9.268  11.545
        Known (#1)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1056.6    
 decide> The unconnected minima in the chain and their distances are:
    10        4.34     9     5        9.91    11 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1300 Dev= 0.24% S= 4.44 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.26

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     652 steps. Energy=    -533.9330584       time=       1.59
 Minus side of path:                     620 steps. Energy=    -533.7776849       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9330584 0.39316         -533.5399024 0.23778         -533.7776849   5.406   4.345   6.459  16.567
        Known (#10)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 checkpair> Energies of the minima in the pair     5   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4054 Dev= 0.88% S= 15.16 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.64
 isnewts> transition state is the same as number        2 energy=     -532.6491133174
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     668 steps. Energy=    -533.3022531       time=       1.63
 Minus side of path:                     654 steps. Energy=    -532.9881337       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3022531 0.65314         -532.6491133 0.33902         -532.9881337   6.833   5.674   3.787  28.253
        Known (#3)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     995.80    
 decide> The unconnected minima in the chain and their distances are:
     6        9.99    11 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.5822 Dev= 0.92% S= 15.19 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.59
 isnewts> transition state is the same as number        2 energy=     -532.6491133174
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1029.3    
 decide> The unconnected minima in the chain and their distances are:
     8        1.83    14    14       10.08    12 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.8736 Dev= 7.48% S= 2.55 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.34

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     625 steps. Energy=    -535.6984321       time=       1.51
 Minus side of path:                     649 steps. Energy=    -536.0481429       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6984321  8.3905         -527.3079114  8.7402         -536.0481429   2.447   1.830  66.340   1.613
        Known (#8)                                              Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 12_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.0839 Dev= 1.28% S= 16.62 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.79

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     671 steps. Energy=    -535.6984321       time=       1.64
 Minus side of path:                     748 steps. Energy=    -536.0481429       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6984321  5.7300         -529.9684352  6.0797         -536.0481429  19.386  10.161  15.404   6.946
        Known (#12)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -533.9330584  8.9353        -524.9977151  7.9904        -532.9881337   5.954   4.141   9.268  11.545
   8     -532.9881337  1.0008        -531.9873190  3.7111        -535.6984321  32.505  29.952   3.309  32.339
  19     -535.6984321  5.7300        -529.9684352  6.0797        -536.0481429  19.386  10.161  15.404   6.946
  18     -536.0481429  8.7402        -527.3079114  8.3905        -535.6984321   2.447   1.830  66.340   1.613
  10     -535.6984321  3.7111        -531.9873190  1.0008        -532.9881337  32.504  29.950   3.311  32.319
   2     -532.9881337 0.33902        -532.6491133 0.65314        -533.3022531   6.833   5.674   3.787  28.257
   6     -533.3022531  8.2620        -525.0402495  8.7374        -533.7776849   4.364   3.409  21.832   4.901
  16     -533.7776849 0.23778        -533.5399024 0.39316        -533.9330584   5.406   4.345   6.459  16.567
   7     -533.9330584  1.5576        -532.3754170 0.61485E-01    -532.4369020   6.494   5.297  30.272   3.535

 Number of TS in the path       =      9
 Number of cycles               =     12

 Elapsed time=                               336.74
 OPTIM> # of energy calls=                        160 time=           0.31 %=  0.1
 OPTIM> # of energy+gradient calls=             73777 time=         145.28 %= 43.1
 OPTIM> # of energy+gradient+Hessian calls=      2146 time=         114.91 %= 34.1
