
 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 09:37:57
  [-O]verwriting output

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


 Here is the input file:

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

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

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

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

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

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

                                                                                

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

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

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

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

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

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


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

                                                                                
 begin time read from input coords =     0.000 ps

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -530.0753328     RMS force=    0.7898222183E-06
 OPTIM> Final energy  =    -538.2010919     RMS force=    0.8815907216E-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=     28319.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.48     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 315 RMS= 0.3728 Dev= 1.74% S= 40.92 time= 5.63
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   7.47

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     656 steps. Energy=    -529.6331428       time=       1.64
 Minus side of path:                     610 steps. Energy=    -528.5499972       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.6331428  1.3459         -528.2872119 0.26279         -528.5499972   5.696   5.476  10.441  10.248
        *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=     23996.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.53     4     4       17.46     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1956 Dev= 1.87% S= 31.43 time= 3.46
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.86
 isnewts> transition state is the same as number        1 energy=     -528.2872119278
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     609 steps. Energy=    -528.5499972       time=       1.49
 Minus side of path:                     660 steps. Energy=    -529.6331428       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.5499972 0.26279         -528.2872119  1.3459         -529.6331428   5.696   5.477  10.416  10.272
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 1.1249 Dev= 0.91% S= 21.70 time= 1.76
 Following    3 images are candidates for TS:    1    3    5  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):        172
 Converged to TS (number of iterations):         31
 DNEB run yielded 3 true transition state(s) time=  25.51

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     621 steps. Energy=    -530.1120859       time=       1.52
 Minus side of path:                     621 steps. Energy=    -530.6589573       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1120859 0.10853         -530.0035607 0.65540         -530.6589573   8.347   7.254   6.969  15.353
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     723 steps. Energy=    -531.9107731       time=       1.83
 Minus side of path:                     649 steps. Energy=    -532.3953427       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9107731  2.2486         -529.6621735  2.7332         -532.3953427  16.389  11.487  10.878   9.837
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     655 steps. Energy=    -528.5499972       time=       1.63
 Minus side of path:                     776 steps. Energy=    -531.9107731       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.5499972 0.44834         -528.1016523  3.8091         -531.9107731  18.768  16.547   3.560  30.060
        Known (#4)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     21982.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.81     3     8        7.55     6     5        3.34     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 280 RMS= 0.1704 Dev= 1.17% S= 33.21 time= 4.51
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     715 steps. Energy=    -533.3490802       time=       1.81
 Minus side of path:                     866 steps. Energy=    -531.5023667       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3490802  6.7908         -526.5582954  4.9441         -531.5023667  23.341  16.598   5.144  20.801
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4969 Dev= 1.96% S= 9.53 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.49

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     712 steps. Energy=    -531.9107731       time=       1.79
 Minus side of path:                     649 steps. Energy=    -530.6589573       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9107731  1.5970         -530.3137309 0.34523         -530.6589573  11.408   9.851   9.209  11.619
        *NEW* (Placed in 11)                                    Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0259 Dev= 0.01% S= 3.34 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.08

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     574 steps. Energy=    -530.0753328       time=       1.39
 Minus side of path:                     597 steps. Energy=    -530.1120858       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.0753328 0.82975E-03     -530.0745030 0.37583E-01     -530.1120858   3.347   3.335   5.764  18.564
        Known (#1)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     8038.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.10    10     9       15.11     3     8        7.48    11 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2420 Dev= 0.57% S= 17.86 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  11.29

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     636 steps. Energy=    -537.5471600       time=       1.57
 Minus side of path:                     619 steps. Energy=    -535.5462536       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.5471600  4.1781         -533.3690443  2.1772         -535.5462536  17.590  14.475   7.465  14.333
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_U and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 2.2445 Dev= 0.88% S= 17.06 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.04

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     720 steps. Energy=    -531.3777168       time=       1.83
 Minus side of path:                     731 steps. Energy=    -534.7245694       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3777168  2.6219         -528.7558203  5.9687         -534.7245694  18.002  12.452   2.158  49.582
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4732 Dev= 0.13% S= 7.88 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.66

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     680 steps. Energy=    -532.3953427       time=       1.73
 Minus side of path:                     613 steps. Energy=    -531.3412309       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3953427  1.5251         -530.8702218 0.47101         -531.3412309  16.984  15.837   4.040  26.486
        Known (#8)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     9392.8    
 decide> The unconnected minima in the chain and their distances are:
     2       19.27    15    14       11.20     3     8        7.48    11 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 15_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2650 Dev= 0.60% S= 21.83 time= 1.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.88

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     539 steps. Energy=    -538.2010919       time=       1.32
 Minus side of path:                     622 steps. Energy=    -534.6237536       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919  5.8671         -532.3340257  2.2897         -534.6237536   9.495   7.065   6.997  15.293
        Known (#2)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2686 Dev= 0.95% S= 12.81 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.83

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     681 steps. Energy=    -532.9274622       time=       1.75
 Minus side of path:                     741 steps. Energy=    -533.3943389       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9274622  3.0736         -529.8538501  3.5405         -533.3943389  20.785  10.198   6.571  16.285
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 8_U and 11_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 595 RMS= 0.0335 Dev= 2.86% S= 9.81 time= 20.41
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.48

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     619 steps. Energy=    -532.3953427       time=       1.57
 Minus side of path:                     617 steps. Energy=    -531.8958546       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3953427  8.4611         -523.9342671  7.9616         -531.8958546   8.080   7.408  10.316  10.372
        Known (#8)                                              *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 20 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      5 missing connections, weight=     6418.0    
 decide> The unconnected minima in the chain and their distances are:
    17       17.53    10     9        7.79    15    14        7.31    19    18        5.49     7    20        1.31    11 
 

 tryconnect> 175-iteration DNEB run for minima 10_U and 17_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1594 Dev= 0.11% S= 19.05 time= 1.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   8.66
 isnewts> transition state is the same as number        9 energy=     -533.3690442714
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     649 steps. Energy=    -537.5471600       time=       1.68
 Minus side of path:                     607 steps. Energy=    -535.5462536       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.5471600  4.1781         -533.3690443  2.1772         -535.5462536  17.720  14.780   6.818  15.695
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7692 Dev= 0.15% S= 7.89 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.05

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     615 steps. Energy=    -534.7245694       time=       1.57
 Minus side of path:                     561 steps. Energy=    -533.3490802       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.7245694  1.4782         -533.2464118 0.10267         -533.3490802   8.256   7.793   8.220  13.017
        Known (#15)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2702 Dev= 0.61% S= 8.09 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.61

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     632 steps. Energy=    -533.3943389       time=       1.64
 Minus side of path:                     622 steps. Energy=    -531.6135310       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3943389  2.3671         -531.0272172 0.58631         -531.6135310   8.085   5.205  17.763   6.024
        Known (#19)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1267 Dev= 0.09% S= 5.66 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.47

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     583 steps. Energy=    -531.9107731       time=       1.47
 Minus side of path:                     608 steps. Energy=    -532.9274622       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9107731 0.34095         -531.5698242  1.3576         -532.9274622   5.783   5.489  10.677  10.021
        Known (#7)                                              Known (#18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0069 Dev= 0.01% S= 1.31 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.11

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     580 steps. Energy=    -531.8958546       time=       1.46
 Minus side of path:                     573 steps. Energy=    -531.9107731       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8958546 0.60675E-02     -531.8897871 0.20986E-01     -531.9107731   1.315   1.308   7.011  15.261
        Known (#20)                                             Known (#11)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     8099.6    
 decide> The unconnected minima in the chain and their distances are:
    17       19.99    15    14        4.81    21 
 

 tryconnect> 175-iteration DNEB run for minima 15_U and 17_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1418 Dev= 0.23% S= 20.85 time= 1.78
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  31.78

 tryconnect> 70-iteration DNEB run for minima 14_U and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1375 Dev= 0.19% S= 4.91 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     608 steps. Energy=    -531.3777168       time=       1.52
 Minus side of path:                     586 steps. Energy=    -531.6135310       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3777168 0.42484E-01     -531.3352327 0.27830         -531.6135310   5.026   4.812  13.622   7.855
        Known (#14)                                             Known (#21)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     8343.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.10    10 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 10_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.2053 Dev= 4.64% S= 23.91 time= 37.56
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time=  13.98
 isnewts> transition state is the same as number       12 energy=     -532.3340256711
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        9 energy=     -533.3690442714
 tryconnect> Will not repeat search for TS      2 same as TS      9

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     556 steps. Energy=    -538.2010919       time=       1.39
 Minus side of path:                     633 steps. Energy=    -534.6237536       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2010919  5.8671         -532.3340257  2.2897         -534.6237536   9.500   7.071   6.954  15.387
        Known (#2)                                              Known (#17)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     10705.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.04     9 
 

 tryconnect> 210-iteration DNEB run for minima 2_F and 9_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.1309 Dev= 0.69% S= 24.72 time= 2.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.47
 isnewts> transition state is the same as number       12 energy=     -532.3340256711
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     10775.    
 decide> The unconnected minima in the chain and their distances are:
    17       17.53    10 
 

 tryconnect> 805-iteration DNEB run for minima 10_S and 17_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 805 RMS= 0.0516 Dev= 4.72% S= 23.66 time= 37.67
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.25

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     649 steps. Energy=    -533.1694875       time=       1.60
 Minus side of path:                     712 steps. Energy=    -535.6613323       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1694875  2.1930         -530.9765264  4.6848         -535.6613323  28.614  26.286   4.221  25.351
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     3745.2    
 decide> The unconnected minima in the chain and their distances are:
    17       11.66    23    23       12.93    10 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8015 Dev= 0.60% S= 13.86 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.80

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     862 steps. Energy=    -535.4971602       time=       2.26
 Minus side of path:                     613 steps. Energy=    -535.6613323       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4971602  4.9200         -530.5771286  5.0842         -535.6613323  20.310  14.091   4.934  21.687
        *NEW* (Placed in 24)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 10_S and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2277 Dev= 0.15% S= 13.45 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.96

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     632 steps. Energy=    -531.8254993       time=       1.56
 Minus side of path:                     781 steps. Energy=    -536.1713624       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8254993  1.4376         -530.3878714  5.7835         -536.1713624  11.557   9.582   2.685  39.854
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 26 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     3180.4    
 decide> The unconnected minima in the chain and their distances are:
     2       11.28    24    24       12.04    15 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 24_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 1.3422 Dev= 2.43% S= 13.29 time= 0.63
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   9.35

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     582 steps. Energy=    -533.2769622       time=       1.42
 Minus side of path:                     605 steps. Energy=    -534.3529725       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2769622 0.36929         -532.9076745  1.4453         -534.3529725   7.820   6.763   3.415  31.336
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 15_S and 24_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2161 Dev= 1.01% S= 13.19 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     608 steps. Energy=    -535.4971602       time=       1.49
 Minus side of path:                     638 steps. Energy=    -534.7245694       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4971602  1.4284         -534.0687201 0.65585         -534.7245694  14.603  12.060   7.289  14.679
        Known (#24)                                             Known (#15)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 28 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     1773.4    
 decide> The unconnected minima in the chain and their distances are:
    17       12.10    24 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 24_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2522 Dev= 0.10% S= 12.68 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.86

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     800 steps. Energy=    -535.4971602       time=       2.06
 Minus side of path:                     664 steps. Energy=    -534.6237536       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.4971602  2.5565         -532.9406611  1.6831         -534.6237536  15.280  12.117   3.407  31.405
        Known (#24)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -530.0753328 0.82975E-03    -530.0745030 0.37583E-01    -530.1120859   3.347   3.335   5.764  18.564
   3     -530.1120859 0.10853        -530.0035607 0.65540        -530.6589573   8.347   7.254   6.969  15.353
   7     -530.6589573 0.34523        -530.3137309  1.5970        -531.9107731  11.408   9.851   9.209  11.619
  19     -531.9107731 0.20986E-01    -531.8897871 0.60675E-02    -531.8958546   1.315   1.308   7.011  15.261
  14     -531.8958546  7.9616        -523.9342671  8.4611        -532.3953427   8.080   7.408  10.316  10.372
   4     -532.3953427  2.7332        -529.6621735  2.2486        -531.9107731  16.389  11.487  10.878   9.837
  18     -531.9107731 0.34095        -531.5698242  1.3576        -532.9274622   5.783   5.489  10.677  10.021
  13     -532.9274622  3.0736        -529.8538501  3.5405        -533.3943389  20.785  10.198   6.571  16.285
  17     -533.3943389  2.3671        -531.0272172 0.58631        -531.6135310   8.085   5.205  17.763   6.024
  20     -531.6135310 0.27830        -531.3352327 0.42484E-01    -531.3777168   5.026   4.812  13.622   7.855
  10     -531.3777168  2.6219        -528.7558203  5.9687        -534.7245694  18.002  12.452   2.158  49.582
  26     -534.7245694 0.65585        -534.0687201  1.4284        -535.4971602  14.603  12.060   7.289  14.679
  27     -535.4971602  2.5565        -532.9406611  1.6831        -534.6237536  15.280  12.117   3.407  31.405
  12     -534.6237536  2.2897        -532.3340257  5.8671        -538.2010919   9.495   7.065   6.997  15.293

 Number of TS in the path       =     14
 Number of cycles               =     13

 Elapsed time=                               428.55
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            122798 time=         245.29 %= 57.2
 OPTIM> # of energy+gradient+Hessian calls=      1841 time=          99.60 %= 23.2
