
 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 10:25:12
  [-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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -528.4369367     RMS force=    0.8667194815E-06
 OPTIM> Final energy  =    -534.1270668     RMS force=    0.9986371122E-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=     8812.1    
 decide> The unconnected minima in the chain and their distances are:
     2       20.66     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 0.8806 Dev= 1.10% S= 28.46 time= 2.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.84

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     653 steps. Energy=    -531.9479887       time=       1.62
 Minus side of path:                     652 steps. Energy=    -533.6285868       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9479887  2.9550         -528.9930364  4.6356         -533.6285868  12.431   8.906  16.821   6.361
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     5371.8    
 decide> The unconnected minima in the chain and their distances are:
     2        4.24     4     3       17.43     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5741 Dev= 0.26% S= 4.84 time= 0.28
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.48

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     614 steps. Energy=    -533.2517746       time=       1.51
 Minus side of path:                     612 steps. Energy=    -532.9684108       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2517746 0.33492         -532.9168584 0.51552E-01     -532.9684108   6.016   5.885   6.967  15.359
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.7593 Dev= 2.26% S= 23.32 time= 1.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.42

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     686 steps. Energy=    -532.4307802       time=       1.71
 Minus side of path:                     652 steps. Energy=    -531.9479887       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4307802  3.5684         -528.8623653  3.0856         -531.9479887  18.752  10.541  13.440   7.961
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5507.4    
 decide> The unconnected minima in the chain and their distances are:
     2        4.24     4     7       17.49     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 4_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 0.0579 Dev= 0.54% S= 5.73 time= 5.70
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.04

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     602 steps. Energy=    -534.1270668       time=       1.48
 Minus side of path:                     602 steps. Energy=    -533.6285868       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.1270668  8.6740         -525.4531131  8.1755         -533.6285868   4.596   4.245  22.207   4.818
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1472 Dev= 0.24% S= 20.02 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   8.98

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     610 steps. Energy=    -532.4307802       time=       1.52
 Minus side of path:                     676 steps. Energy=    -532.4786512       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4307802 0.25358         -532.1771974 0.30145         -532.4786512   7.011   5.812   2.773  38.580
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5505.9    
 decide> The unconnected minima in the chain and their distances are:
     8       17.66     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2413 Dev= 0.46% S= 20.01 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  13.02

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     595 steps. Energy=    -532.4786512       time=       1.47
 Minus side of path:                     681 steps. Energy=    -533.5825468       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4786512 0.30977         -532.1688763  1.4137         -533.5825468   6.847   6.187   8.464  12.641
        Known (#8)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     6500.2    
 decide> The unconnected minima in the chain and their distances are:
     9       18.66     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 9_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.8109 Dev= 0.37% S= 21.14 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.68

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     640 steps. Energy=    -530.8681937       time=       1.59
 Minus side of path:                     750 steps. Energy=    -533.5825468       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8681937 0.33190         -530.5362890  3.0463         -533.5825468  12.840   9.984   3.032  35.290
        *NEW* (Placed in 10)                                    Known (#9)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4532.8    
 decide> The unconnected minima in the chain and their distances are:
    10       16.55     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3414 Dev= 0.06% S= 17.30 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.03

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     588 steps. Energy=    -531.8195183       time=       1.45
 Minus side of path:                     622 steps. Energy=    -530.4519442       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8195183  2.3115         -529.5079724 0.94397         -530.4519442   7.870   6.656   8.534  12.538
        *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      9 steps with      2 missing connections, weight=     1920.3    
 decide> The unconnected minima in the chain and their distances are:
    10        6.96    11    12       11.65     1 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0447 Dev= 0.01% S= 6.97 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     594 steps. Energy=    -530.8681937       time=       1.47
 Minus side of path:                     599 steps. Energy=    -531.8195183       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8681937 0.14855E-01     -530.8533389 0.96618         -531.8195183   7.219   6.960   2.508  42.666
        Known (#10)                                             Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 12_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0913 Dev= 0.02% S= 11.83 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.70

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     583 steps. Energy=    -530.4519442       time=       1.44
 Minus side of path:                     710 steps. Energy=    -530.1720395       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4519442  1.2130         -529.2389070 0.93313         -530.1720395  13.435  10.856   2.630  40.688
        Known (#12)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     2004.3    
 decide> The unconnected minima in the chain and their distances are:
    11       12.61     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1457 Dev= 0.09% S= 12.97 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.66

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     622 steps. Energy=    -532.0828158       time=       1.55
 Minus side of path:                     601 steps. Energy=    -530.1720395       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0828158  2.2244         -529.8583762 0.31366         -530.1720395   7.049   6.330   4.017  26.636
        *NEW* (Placed in 14)                                    Known (#13)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     2232.9    
 decide> The unconnected minima in the chain and their distances are:
    14       13.07     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3193 Dev= 0.08% S= 13.58 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.32
 isnewts> transition state is the same as number       11 energy=     -529.8583761743
 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:                     630 steps. Energy=    -532.0828158       time=       1.58
 Minus side of path:                     603 steps. Energy=    -530.1720395       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0828158  2.2244         -529.8583762 0.31366         -530.1720395   7.049   6.330   4.008  26.693
        Known (#14)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     3166.3    
 decide> The unconnected minima in the chain and their distances are:
    12       11.65     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 12_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0147 Dev= 7.96% S= 13.68 time= 37.40
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.50

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     564 steps. Energy=    -528.4369367       time=       1.38
 Minus side of path:                     725 steps. Energy=    -532.9220231       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.4369367 0.28267E-01     -528.4086699  4.5134         -532.9220231  12.604  11.826   3.787  28.255
        Known (#1)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     333.77    
 decide> The unconnected minima in the chain and their distances are:
    12        6.94    15 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1605 Dev= 0.08% S= 7.13 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.09

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     566 steps. Energy=    -530.4519442       time=       1.40
 Minus side of path:                     590 steps. Energy=    -532.9220231       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4519442 0.21858         -530.2333633  2.6887         -532.9220231   7.663   6.938   2.822  37.913
        Known (#12)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -528.4369367 0.28267E-01    -528.4086699  4.5134        -532.9220231  12.604  11.826   3.787  28.255
  14     -532.9220231  2.6887        -530.2333633 0.21858        -530.4519442   7.663   6.938   2.822  37.913
   8     -530.4519442 0.94397        -529.5079724  2.3115        -531.8195183   7.870   6.656   8.534  12.538
   9     -531.8195183 0.96618        -530.8533389 0.14855E-01    -530.8681937   7.219   6.960   2.508  42.666
   7     -530.8681937 0.33190        -530.5362890  3.0463        -533.5825468  12.840   9.984   3.032  35.290
   6     -533.5825468  1.4137        -532.1688763 0.30977        -532.4786512   6.847   6.187   8.464  12.641
   5     -532.4786512 0.30145        -532.1771974 0.25358        -532.4307802   7.011   5.812   2.773  38.580
   3     -532.4307802  3.5684        -528.8623653  3.0856        -531.9479887  18.752  10.541  13.440   7.961
   1     -531.9479887  2.9550        -528.9930364  4.6356        -533.6285868  12.431   8.906  16.821   6.361
   4     -533.6285868  8.1755        -525.4531131  8.6740        -534.1270668   4.596   4.245  22.207   4.818

 Number of TS in the path       =     10
 Number of cycles               =     11

 Elapsed time=                               181.96
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             55829 time=         111.51 %= 61.3
 OPTIM> # of energy+gradient+Hessian calls=       733 time=          39.41 %= 21.7
