
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/24/2012 at 11:58:48
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 KeyInt>> Using natural internal coordinates. # of coords =        315
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         65      3594
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -532.3926357     RMS force=    0.8364403711E-06
 OPTIM> Final energy  =    -536.6920311     RMS force=    0.9806030296E-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=     39260.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.99     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.4362 Dev= 3.39% S= 50.65 time= 7.15
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):        134
 DNEB run yielded 2 true transition state(s) time=  20.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     759 steps. Energy=    -535.9085676       time=       2.38
 Minus side of path:                     758 steps. Energy=    -536.1802940       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676  5.4883         -530.4202450  5.7600         -536.1802940  30.761  10.449  13.852   7.725
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     694 steps. Energy=    -538.3717941       time=       2.14
 Minus side of path:                     605 steps. Energy=    -535.8014877       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.3717941  2.7693         -535.6024885 0.19900         -535.8014877  10.809  10.323   4.313  24.808
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     34434.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.03     3     4       30.90     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.2226 Dev= 0.70% S= 18.70 time= 1.89
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.53

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     683 steps. Energy=    -536.2547232       time=       2.14
 Minus side of path:                     850 steps. Energy=    -538.0314195       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2547232  2.8100         -533.4447587  4.5867         -538.0314195  19.090  16.237   2.542  42.095
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 4_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 315 RMS= 0.1518 Dev= 0.94% S= 33.81 time= 5.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  12.10

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     592 steps. Energy=    -532.3033072       time=       1.43
 Minus side of path:                     632 steps. Energy=    -532.3681720       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3033072 0.72825E-01     -532.2304819 0.13769         -532.3681720   8.000   7.688   3.177  33.685
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     31028.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.68     8     7        8.11     3     3       30.93     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 4.0102 Dev= 1.26% S= 11.05 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.08

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     566 steps. Energy=    -536.6920311       time=       1.39
 Minus side of path:                     574 steps. Energy=    -537.4438341       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6920311 0.12138         -536.5706488 0.87319         -537.4438341   5.751   5.247  19.099   5.602
        Known (#2)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2732 Dev= 0.76% S= 8.85 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.18

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     678 steps. Energy=    -536.2547232       time=       1.72
 Minus side of path:                     715 steps. Energy=    -535.9085676       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2547232  2.8168         -533.4379184  2.4706         -535.9085676  11.994   8.111  11.635   9.196
        Known (#7)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 3_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 315 RMS= 0.1979 Dev= 0.63% S= 37.13 time= 5.76
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):        132
 DNEB run yielded 2 true transition state(s) time=  23.60
 isnewts> transition state is the same as number        4 energy=     -532.2304818803
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     600 steps. Energy=    -532.3033072       time=       1.60
 Minus side of path:                     640 steps. Energy=    -532.3681720       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3033072 0.72825E-01     -532.2304819 0.13769         -532.3681720   8.000   7.688   3.175  33.700
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     624 steps. Energy=    -536.3657421       time=       1.74
 Minus side of path:                     615 steps. Energy=    -534.5573516       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.3657421  1.9977         -534.3680623 0.18929         -534.5573516  12.578  12.208   2.813  38.036
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     31584.    
 decide> The unconnected minima in the chain and their distances are:
    11        8.54     8     3        9.82    13    13       31.08     1 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.8830 Dev= 3.19% S= 9.90 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.18
 isnewts> transition state is the same as number        5 energy=     -536.5706488258
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     535 steps. Energy=    -536.6920311       time=       1.31
 Minus side of path:                     575 steps. Energy=    -537.4438341       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6920311 0.12138         -536.5706488 0.87319         -537.4438341   5.751   5.247  19.118   5.597
        Known (#2)                                              Known (#11)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5936 Dev= 0.56% S= 10.09 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.23

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     641 steps. Energy=    -536.1802940       time=       1.82
 Minus side of path:                     586 steps. Energy=    -534.5573516       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.1802940  1.6383         -534.5420245 0.15327E-01     -534.5573516  11.886  11.640   4.218  25.366
        *NEW* (Placed in 14)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 13_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 315 RMS= 0.1835 Dev= 1.26% S= 36.13 time= 5.71
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         83
 Converged to TS (number of iterations):        121
 DNEB run yielded 2 true transition state(s) time=  20.12
 isnewts> transition state is the same as number        8 energy=     -534.3680623397
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     635 steps. Energy=    -532.3033072       time=       1.56
 Minus side of path:                     793 steps. Energy=    -531.8550541       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3033072 0.59470         -531.7086036 0.14645         -531.8550541  14.167  12.059   2.296  46.612
        Known (#9)                                              *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     604 steps. Energy=    -534.5573516       time=       1.48
 Minus side of path:                     645 steps. Energy=    -536.3657421       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5573516 0.18929         -534.3680623  1.9977         -536.3657421  12.578  12.208   2.816  38.000
        Known (#13)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     30306.    
 decide> The unconnected minima in the chain and their distances are:
    11        8.54     8     3        3.18    14    13       30.50    15    15        8.68     1 
 

 tryconnect> 665-iteration DNEB run for minima 8_U and 11_F using 19 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 665 RMS= 0.0604 Dev= 3.93% S= 15.86 time= 25.64
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     699 steps. Energy=    -536.6920311       time=       1.83
 Minus side of path:                     553 steps. Energy=    -538.0314195       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6920311  3.5443         -533.1476956  4.8837         -538.0314195  13.561   9.686  10.706   9.995
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_F and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.3653 Dev= 2.04% S= 3.74 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.29

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     618 steps. Energy=    -536.2162152       time=       1.56
 Minus side of path:                     589 steps. Energy=    -535.9085676       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2162152 0.32666         -535.8895591 0.19009E-01     -535.9085676   7.246   7.104   2.856  37.462
        *NEW* (Placed in 16)                                    Known (#3)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 13_U and 15_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0859 Dev= 1.23% S= 37.18 time= 5.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  11.15
 isnewts> transition state is the same as number        8 energy=     -534.3680623397
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> 70-iteration DNEB run for minima 1_S and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1207 Dev= 0.08% S= 8.73 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.29

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     663 steps. Energy=    -531.8550541       time=       1.74
 Minus side of path:                     724 steps. Energy=    -532.3926357       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8550541 0.70358E-01     -531.7846961 0.60794         -532.3926357  12.462   8.695   3.473  30.811
        Known (#15)                                             Known (#1)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     29105.    
 decide> The unconnected minima in the chain and their distances are:
     4       30.76    15 
 

 tryconnect> 315-iteration DNEB run for minima 4_F and 15_S using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 315 RMS= 0.1947 Dev= 1.76% S= 34.70 time= 5.69
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):         86
 Converged to TS (number of iterations):         67
 DNEB run yielded 2 true transition state(s) time=  15.92
 isnewts> transition state is the same as number       11 energy=     -531.7086035840
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     635 steps. Energy=    -536.1802940       time=       1.57
 Minus side of path:                     571 steps. Energy=    -534.5573516       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.1802940  1.6383         -534.5420245 0.15327E-01     -534.5573516  11.886  11.640   4.219  25.359
        Known (#4)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     628 steps. Energy=    -532.3033072       time=       1.55
 Minus side of path:                     794 steps. Energy=    -531.8550541       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3033072 0.59470         -531.7086036 0.14645         -531.8550541  14.167  12.060   2.296  46.608
        Known (#9)                                              Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     25518.    
 decide> The unconnected minima in the chain and their distances are:
    17       29.44    15 
 

 tryconnect> 280-iteration DNEB run for minima 15_S and 17_F using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 280 RMS= 0.0932 Dev= 0.52% S= 31.08 time= 4.53
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         84
 Converged to TS (number of iterations):         76
 DNEB run yielded 2 true transition state(s) time=  15.65

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1095 steps. Energy=    -537.9638730       time=       3.47
 Minus side of path:                     648 steps. Energy=    -531.8550541       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.9638730  6.1319         -531.8320096 0.23045E-01     -531.8550541  31.869  31.571   2.509  42.652
        *NEW* (Placed in 18)                                    Known (#15)
 Unconnected minimum 18 found its way to S set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     736 steps. Energy=    -532.5539962       time=       1.88
 Minus side of path:                     772 steps. Energy=    -536.8430849       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5539962 0.61280         -531.9411983  4.9019         -536.8430849  35.819  34.237   2.449  43.693
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     1503.3    
 decide> The unconnected minima in the chain and their distances are:
     3        3.18    14    12       10.91    20    19        5.18    15 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 14_U using 7 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.0482 Dev= 5.51% S= 4.55 time= 3.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.79

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     623 steps. Energy=    -536.2162152       time=       1.56
 Minus side of path:                     697 steps. Energy=    -536.1802940       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2162152  8.2045         -528.0117347  8.1686         -536.1802940   8.936   8.067   4.257  25.136
        Known (#16)                                             Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 12_F and 20_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5580 Dev= 0.46% S= 16.19 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   5.84

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     689 steps. Energy=    -536.8430849       time=       1.75
 Minus side of path:                     667 steps. Energy=    -537.7852268       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8430849  4.3570         -532.4860659  5.2992         -537.7852268  21.407  12.810  11.874   9.012
        Known (#20)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_S and 19_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.6426 Dev= 0.41% S= 5.65 time= 0.30
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.58
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     358.43    
 decide> The unconnected minima in the chain and their distances are:
     8        4.31    21    19        5.18    15 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 21_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1603 Dev= 0.11% S= 4.57 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.56

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     543 steps. Energy=    -537.7852268       time=       1.31
 Minus side of path:                     534 steps. Energy=    -538.0314195       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7852268 0.16417         -537.6210524 0.41037         -538.0314195   4.680   4.308  19.035   5.621
        Known (#21)                                             Known (#8)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 385-iteration DNEB run for minima 15_S and 19_F using 11 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 385 RMS= 0.3142 Dev= 4.93% S= 6.06 time= 8.49
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.54

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     735 steps. Energy=    -532.5539962       time=       1.91
 Minus side of path:                    1152 steps. Energy=    -538.1649266       time=       3.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5539962  9.1551         -523.3988703  14.766         -538.1649266  36.776  34.113   2.663  40.173
        Known (#19)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     47.269    
 decide> The unconnected minima in the chain and their distances are:
    22        3.62    18 
 

 tryconnect> 70-iteration DNEB run for minima 18_S and 22_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0947 Dev= 0.19% S= 3.73 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.52

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     556 steps. Energy=    -537.9638730       time=       1.34
 Minus side of path:                     580 steps. Energy=    -538.1649266       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.9638730 0.71685E-02     -537.9567044 0.20822         -538.1649266   3.852   3.616  16.615   6.440
        Known (#18)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  15     -532.3926357 0.60794        -531.7846961 0.70358E-01    -531.8550541  12.462   8.695   3.473  30.811
  18     -531.8550541 0.23045E-01    -531.8320096  6.1319        -537.9638730  31.869  31.571   2.509  42.652
  24     -537.9638730 0.71685E-02    -537.9567044 0.20822        -538.1649266   3.852   3.616  16.615   6.440
  23     -538.1649266  14.766        -523.3988703  9.1551        -532.5539962  36.776  34.113   2.663  40.173
  19     -532.5539962 0.61280        -531.9411983  4.9019        -536.8430849  35.819  34.237   2.449  43.693
  21     -536.8430849  4.3570        -532.4860659  5.2992        -537.7852268  21.407  12.810  11.874   9.012
  22     -537.7852268 0.16417        -537.6210524 0.41037        -538.0314195   4.680   4.308  19.035   5.621
  13     -538.0314195  4.8837        -533.1476956  3.5443        -536.6920311  13.561   9.686  10.706   9.995

 Number of TS in the path       =      8
 Number of cycles               =     10

 Elapsed time=                               365.41
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             93088 time=         188.64 %= 51.6
 OPTIM> # of energy+gradient+Hessian calls=      1824 time=         100.56 %= 27.5
