
 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 11:56:16
  [-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=    -530.4519442     RMS force=    0.9960492138E-06
 OPTIM> Final energy  =    -530.9975087     RMS force=    0.9549412177E-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=     11354.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.48     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3473 Dev= 2.82% S= 29.97 time= 2.60
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         69
 DNEB run yielded 2 true transition state(s) time=  12.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     625 steps. Energy=    -529.8728231       time=       1.63
 Minus side of path:                     706 steps. Energy=    -530.9975087       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231  1.5015         -528.3713638  2.6261         -530.9975087  18.753  17.274   4.314  24.802
        *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:                     775 steps. Energy=    -529.8728231       time=       2.07
 Minus side of path:                     681 steps. Energy=    -529.3520802       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8728231  2.9705         -526.9022862  2.4498         -529.3520802  22.400  14.742   5.626  19.020
        *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=     1371.0    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     4     3        7.35     1 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.5580 Dev= 0.97% S= 15.18 time= 0.31
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   9.75

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     636 steps. Energy=    -530.5979526       time=       1.62
 Minus side of path:                     878 steps. Energy=    -533.6887455       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5979526 0.38670         -530.2112487  3.4775         -533.6887455  19.589  16.735   2.954  36.217
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2464 Dev= 0.04% S= 7.38 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.04

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     606 steps. Energy=    -530.4519442       time=       1.55
 Minus side of path:                     578 steps. Energy=    -529.8728231       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4519442 0.60351         -529.8484309 0.24392E-01     -529.8728231   7.591   7.346   3.511  30.476
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1949.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     4 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 2_F and 4_S using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 770 RMS= 0.2215 Dev= 6.56% S= 21.20 time= 34.26
 Following    2 images are candidates for TS:   10   13  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):        249
 DNEB run yielded 2 true transition state(s) time=  29.29

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     581 steps. Energy=    -529.6799651       time=       1.45
 Minus side of path:                     612 steps. Energy=    -529.5728596       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.6799651  8.7294         -520.9505591  8.6223         -529.5728596   2.447   1.746  97.559   1.097
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     781 steps. Energy=    -531.6036219       time=       2.05
 Minus side of path:                     600 steps. Energy=    -529.7596107       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6036219  1.8487         -529.7548731 0.47377E-02     -529.7596107  11.479  10.772   5.195  20.598
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2229.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.16     6     6        7.56     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5604 Dev= 1.56% S= 17.37 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  16.77

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     737 steps. Energy=    -531.4584444       time=       2.05
 Minus side of path:                     638 steps. Energy=    -531.4518461       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4584444 0.14849         -531.3099518 0.14189         -531.4518461   9.711   8.967   3.164  33.813
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.7804 Dev= 1.03% S= 8.09 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.44

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     573 steps. Energy=    -529.4054500       time=       1.69
 Minus side of path:                     561 steps. Energy=    -529.3520802       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500 0.54363E-01     -529.3510869 0.99334E-03     -529.3520802   0.813   0.812   6.387  16.754
        *NEW* (Placed in 15)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2276.5    
 decide> The unconnected minima in the chain and their distances are:
     2       12.22    15    15        7.68     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 15_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5662 Dev= 0.98% S= 17.45 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        203
 DNEB run yielded 1 true transition state(s) time=  20.23

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     786 steps. Energy=    -533.6887455       time=       2.02
 Minus side of path:                     819 steps. Energy=    -531.4584444       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6887455  2.3732         -531.3155908 0.14285         -531.4584444  23.768  19.990   2.366  45.215
        Known (#8)                                              Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_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= 0.3394 Dev= 0.36% S= 8.10 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.42

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     662 steps. Energy=    -529.4054500       time=       1.70
 Minus side of path:                     626 steps. Energy=    -529.6799651       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.4054500  1.1583         -528.2471621  1.4328         -529.6799651  16.101  15.386   3.709  28.851
        Known (#15)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2600.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.63    12    12        8.37     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 12_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5533 Dev= 0.88% S= 16.43 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        162
 DNEB run yielded 1 true transition state(s) time=  16.36
 isnewts> transition state is the same as number        7 energy=     -531.3099518282
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     749 steps. Energy=    -531.4584444       time=       1.97
 Minus side of path:                     621 steps. Energy=    -531.4518461       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4584444 0.14849         -531.3099518 0.14189         -531.4518461   9.711   8.967   3.164  33.813
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3085 Dev= 0.05% S= 8.40 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.37

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     621 steps. Energy=    -533.7296222       time=       1.55
 Minus side of path:                     575 steps. Energy=    -531.6036219       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7296222  2.3862         -531.3434284 0.26019         -531.6036219   8.927   8.239   1.885  56.768
        *NEW* (Placed in 17)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     2782.5    
 decide> The unconnected minima in the chain and their distances are:
     2       12.43    16     6        7.56     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 16_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3942 Dev= 0.45% S= 14.55 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=  10.82

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     642 steps. Energy=    -532.1101320       time=       1.66
 Minus side of path:                     650 steps. Energy=    -531.7963530       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1101320 0.34291         -531.7672225 0.29130E-01     -531.7963530   6.754   6.585   2.040  52.463
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 4_S and 6_U using 17 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 595 RMS= 0.1450 Dev= 4.91% S= 9.59 time= 20.48
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.28

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     600 steps. Energy=    -530.9975087       time=       1.49
 Minus side of path:                     658 steps. Energy=    -529.4054500       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  8.7547         -522.2427845  7.1627         -529.4054500   8.463   7.690   9.386  11.399
        Known (#4)                                              Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2067.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.31    10     9        9.90    16 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0982 Dev= 0.67% S= 10.53 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     592 steps. Energy=    -530.9975087       time=       1.47
 Minus side of path:                     603 steps. Energy=    -529.7332956       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9975087  2.2038         -528.7937493 0.93955         -529.7332956  11.588  10.648   2.337  45.793
        Known (#2)                                              *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.

 checkpair> Energies of the minima in the pair     9   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_U and 16_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8703 Dev= 1.14% S= 15.46 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.57

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     596 steps. Energy=    -529.6799651       time=       1.50
 Minus side of path:                     603 steps. Energy=    -529.7102854       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.6799651 0.37415E-01     -529.6425500 0.67735E-01     -529.7102854   2.425   2.366   4.346  24.619
        Known (#16)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1116.0    
 decide> The unconnected minima in the chain and their distances are:
    20        4.63    10    10       10.06    16 
 

 tryconnect> 70-iteration DNEB run for minima 10_U and 20_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1905 Dev= 0.06% S= 4.64 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     612 steps. Energy=    -529.7332956       time=       1.54
 Minus side of path:                     591 steps. Energy=    -529.5728596       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7332956 0.19221         -529.5410822 0.31777E-01     -529.5728596   4.908   4.628   1.842  58.077
        Known (#20)                                             Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 10_F and 16_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0837 Dev= 1.83% S= 16.33 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.24

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     623 steps. Energy=    -530.7690102       time=       1.56
 Minus side of path:                     606 steps. Energy=    -529.7332956       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7690102  2.2182         -528.5507660  1.1825         -529.7332956  11.858  10.818   3.337  32.061
        *NEW* (Placed in 22)                                    Known (#20)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1051.7    
 decide> The unconnected minima in the chain and their distances are:
     9       10.17    21 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 21_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5160 Dev= 1.50% S= 16.26 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.27

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     613 steps. Energy=    -529.7551586       time=       1.55
 Minus side of path:                     605 steps. Energy=    -530.5979526       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7551586  1.3332         -528.4219900  2.1760         -530.5979526  11.738  10.886   3.469  30.846
        *NEW* (Placed in 23)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1041.9    
 decide> The unconnected minima in the chain and their distances are:
    22       10.05     7    23        2.94    21 
 

 tryconnect> 105-iteration DNEB run for minima 7_U and 22_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5513 Dev= 0.78% S= 16.28 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.90

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     604 steps. Energy=    -530.5979526       time=       1.49
 Minus side of path:                     628 steps. Energy=    -531.4518461       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.5979526 0.61551E-01     -530.5364012 0.91544         -531.4518461   5.461   4.643  11.165   9.583
        Known (#7)                                              Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 21_S and 23_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0116 Dev= 0.01% S= 2.95 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.03

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     554 steps. Energy=    -529.7102854       time=       1.40
 Minus side of path:                     586 steps. Energy=    -529.7551586       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7102854 0.28311E-02     -529.7074543 0.47704E-01     -529.7551586   2.952   2.945   2.297  46.582
        Known (#21)                                             Known (#23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1019.2    
 decide> The unconnected minima in the chain and their distances are:
    20       10.06    23 
 

 tryconnect> 105-iteration DNEB run for minima 20_F and 23_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5255 Dev= 0.35% S= 16.27 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.95

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     596 steps. Energy=    -529.7102854       time=       1.47
 Minus side of path:                     667 steps. Energy=    -531.6211380       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.7102854 0.65427         -529.0560105  2.5651         -531.6211380  16.587  14.503   4.530  23.619
        Known (#21)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 24 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     84.212    
 decide> The unconnected minima in the chain and their distances are:
    22        4.38    24 
 

 tryconnect> 70-iteration DNEB run for minima 22_F and 24_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1696 Dev= 0.17% S= 4.53 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     626 steps. Energy=    -531.6211380       time=       1.57
 Minus side of path:                     590 steps. Energy=    -530.7690102       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6211380 0.89482         -530.7263177 0.42693E-01     -530.7690102   4.923   4.384  10.345  10.343
        Known (#24)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -530.4519442 0.60351        -529.8484309 0.24392E-01    -529.8728231   7.591   7.346   3.511  30.476
   1     -529.8728231  1.5015        -528.3713638  2.6261        -530.9975087  18.753  17.274   4.314  24.802
  14     -530.9975087  8.7547        -522.2427845  7.1627        -529.4054500   8.463   7.690   9.386  11.399
  10     -529.4054500  1.1583        -528.2471621  1.4328        -529.6799651  16.101  15.386   3.709  28.851
  16     -529.6799651 0.37415E-01    -529.6425500 0.67735E-01    -529.7102854   2.425   2.366   4.346  24.619
  22     -529.7102854 0.65427        -529.0560105  2.5651        -531.6211380  16.587  14.503   4.530  23.619
  23     -531.6211380 0.89482        -530.7263177 0.42693E-01    -530.7690102   4.923   4.384  10.345  10.343
  18     -530.7690102  2.2182        -528.5507660  1.1825        -529.7332956  11.858  10.818   3.337  32.061
  15     -529.7332956 0.93955        -528.7937493  2.2038        -530.9975087  11.588  10.648   2.337  45.793

 Number of TS in the path       =      9
 Number of cycles               =     13

 Elapsed time=                               323.84
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             80625 time=         161.95 %= 50.0
 OPTIM> # of energy+gradient+Hessian calls=      1644 time=          91.22 %= 28.2
