
 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 11:50:04
  [-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=    -528.5880616     RMS force=    0.9475708989E-06
 OPTIM> Final energy  =    -533.4986140     RMS force=    0.7409726325E-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=     4181.7    
 decide> The unconnected minima in the chain and their distances are:
     2       16.11     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 400 RMS= 3.9755 Dev= 29.62% S= 49.70 time= 3.36
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.50

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     676 steps. Energy=    -529.2281821       time=       1.72
 Minus side of path:                     830 steps. Energy=    -532.7255963       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.2281821  1.7787         -527.4494755  5.2761         -532.7255963  17.763  14.272   3.272  32.705
        *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=     6203.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.30     4     4       15.67     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9505 Dev= 1.12% S= 14.89 time= 0.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.77

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     559 steps. Energy=    -532.2002769       time=       1.41
 Minus side of path:                     603 steps. Energy=    -532.5946474       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2002769  1.4083         -530.7919329  1.8027         -532.5946474  10.541   8.971   6.552  16.330
        *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)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 1.0237 Dev= 1.00% S= 20.03 time= 1.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.73

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     636 steps. Energy=    -532.6909885       time=       1.58
 Minus side of path:                     712 steps. Energy=    -531.7541649       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6909885  4.6954         -527.9956162  3.7585         -531.7541649  12.191   6.894  12.810   8.353
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4594.8    
 decide> The unconnected minima in the chain and their distances are:
     2        9.72     5     6       15.43     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= 1.2629 Dev= 0.10% S= 9.92 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.44

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     563 steps. Energy=    -532.2002769       time=       1.38
 Minus side of path:                     598 steps. Energy=    -533.4986140       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2002769 0.53889         -531.6613876  1.8372         -533.4986140  10.755   9.747   8.148  13.133
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 6_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.6673 Dev= 1.19% S= 20.08 time= 1.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.28

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     692 steps. Energy=    -531.7241823       time=       1.79
 Minus side of path:                     646 steps. Energy=    -532.6539081       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7241823  3.7566         -527.9675826  4.6863         -532.6539081  12.212   6.891  12.745   8.395
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4158.6    
 decide> The unconnected minima in the chain and their distances are:
     5       16.08     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 1.1362 Dev= 0.68% S= 22.37 time= 1.27
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.52

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     810 steps. Energy=    -533.9808646       time=       2.18
 Minus side of path:                     917 steps. Energy=    -533.4986140       time=       2.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646  6.4607         -527.5201691  5.9784         -533.4986140  18.234   5.853  15.254   7.015
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3817.2    
 decide> The unconnected minima in the chain and their distances are:
    11       15.63     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 11_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 397 RMS= 12.9888 Dev= 41.19% S= 33.22 time= 3.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.11

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     656 steps. Energy=    -533.1882481       time=       1.63
 Minus side of path:                    1169 steps. Energy=    -534.2284068       time=       3.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1882481  9.0452         -524.1430480  10.085         -534.2284068  29.903  22.126   3.572  29.958
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2804.4    
 decide> The unconnected minima in the chain and their distances are:
    11       10.92    12    12       11.45     1 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5401 Dev= 0.60% S= 16.34 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.08

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     624 steps. Energy=    -533.9808646       time=       1.53
 Minus side of path:                     668 steps. Energy=    -533.1882481       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9808646  5.8112         -528.1696315  5.0186         -533.1882481  19.116  11.023  11.609   9.217
        Known (#11)                                             Known (#12)
 Unconnected minimum 12 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      12.76281563    
 Double-ended search iterations= 222 RMS= 14.9871 Dev= 28.31% S= 26.02 time= 1.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        154
 DNEB run yielded 1 true transition state(s) time=  14.68

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1040 steps. Energy=    -524.0992856       time=       3.17
 Minus side of path:                     783 steps. Energy=    -526.7934807       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -524.0992856  4.2040         -519.8953271  6.8982         -526.7934807  37.648  31.643   2.696  39.686
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3001.1    
 decide> The unconnected minima in the chain and their distances are:
    12       11.45     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 12_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.1733 Dev= 4.43% S= 22.95 time= 37.38
 Following    3 images are candidates for TS:    4   12   18  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):        247
 Converged to TS (number of iterations):         32
 DNEB run yielded 3 true transition state(s) time=  31.41

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     677 steps. Energy=    -529.0629643       time=       1.69
 Minus side of path:                     735 steps. Energy=    -533.9808646       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0629643  3.1886         -525.8743143  8.1066         -533.9808646  17.378  12.552   4.824  22.179
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     954 steps. Energy=    -533.2731795       time=       2.56
 Minus side of path:                     838 steps. Energy=    -532.1479206       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2731795  3.2880         -529.9851335  2.1628         -532.1479206  40.456  34.097   2.035  52.570
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     891 steps. Energy=    -533.2731795       time=       2.35
 Minus side of path:                     733 steps. Energy=    -533.3856616       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2731795  4.9984         -528.2747326  5.1109         -533.3856616  13.868   5.966   9.962  10.740
        Known (#18)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     322.05    
 decide> The unconnected minima in the chain and their distances are:
    12        5.13    17    16        5.72     1 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6739 Dev= 1.23% S= 5.65 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.28

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     645 steps. Energy=    -534.0994144       time=       1.59
 Minus side of path:                     605 steps. Energy=    -533.1882481       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0994144  1.2068         -532.8926224 0.29563         -533.1882481   6.268   5.857  11.626   9.204
        *NEW* (Placed in 21)                                    Known (#12)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2298 Dev= 0.17% S= 6.41 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.58

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     696 steps. Energy=    -529.0629643       time=       1.75
 Minus side of path:                     592 steps. Energy=    -528.5880616       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0629643 0.59001         -528.4729557 0.11511         -528.5880616   7.615   5.721  19.162   5.584
        Known (#16)                                             Known (#1)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     155.74    
 decide> The unconnected minima in the chain and their distances are:
    12        3.55    18    18        4.81    17 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8399 Dev= 0.09% S= 3.60 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     588 steps. Energy=    -533.2731795       time=       1.43
 Minus side of path:                     586 steps. Energy=    -533.1882481       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2731795 0.23107         -533.0421073 0.14614         -533.1882481   3.845   3.552   6.865  15.587
        Known (#18)                                             Known (#12)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 17_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4312 Dev= 1.13% S= 5.34 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.73
 isnewts> transition state is the same as number       15 energy=     -533.0421073293
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     609 steps. Energy=    -533.2731795       time=       1.49
 Minus side of path:                     599 steps. Energy=    -533.1882481       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2731795 0.23107         -533.0421073 0.14614         -533.1882481   3.845   3.552   6.867  15.581
        Known (#18)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     221.90    
 decide> The unconnected minima in the chain and their distances are:
    18        4.81    17 
 

 tryconnect> 385-iteration DNEB run for minima 17_S and 18_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 385 RMS= 0.1126 Dev= 4.54% S= 6.57 time= 8.65
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.37

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     607 steps. Energy=    -533.1882481       time=       1.49
 Minus side of path:                     615 steps. Energy=    -533.9808646       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1882481  8.0684         -525.1198393  8.8610         -533.9808646   5.490   5.135  14.538   7.360
        Known (#12)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  14     -528.5880616 0.11511        -528.4729557 0.59001        -529.0629643   7.615   5.721  19.162   5.584
  10     -529.0629643  3.1886        -525.8743143  8.1066        -533.9808646  17.378  12.552   4.824  22.179
  17     -533.9808646  8.8610        -525.1198393  8.0684        -533.1882481   5.490   5.135  14.538   7.360
   8     -533.1882481  5.0186        -528.1696315  5.8112        -533.9808646  19.116  11.023  11.609   9.217
   6     -533.9808646  6.4607        -527.5201691  5.9784        -533.4986140  18.234   5.853  15.254   7.015

 Number of TS in the path       =      5
 Number of cycles               =     10

 Elapsed time=                               234.74
 OPTIM> # of energy calls=                        146 time=           0.29 %=  0.1
 OPTIM> # of energy+gradient calls=             66917 time=         133.54 %= 56.9
 OPTIM> # of energy+gradient+Hessian calls=       995 time=          53.42 %= 22.8
