
 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 11:19:17
  [-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>> 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)  ...
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 350 RMS= 0.4178 Dev= 4.85% S= 51.46 time= 7.09
 Following    2 images are candidates for TS:    5    8  
 Converged to TS (number of iterations):        171
 Converged to TS (number of iterations):         84
 DNEB run yielded 2 true transition state(s) time=  23.95

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     648 steps. Energy=    -535.9085676       time=       1.62
 Minus side of path:                     854 steps. Energy=    -537.7852268       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676 0.86563E-01     -535.8220043  1.9632         -537.7852268  15.292  13.599   2.497  42.848
        *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:                     576 steps. Energy=    -536.6240380       time=       1.42
 Minus side of path:                     613 steps. Energy=    -536.8351207       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.45302         -536.1710156 0.66411         -536.8351207   9.024   8.824   2.116  50.564
        *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=     30205.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.51     4     3       30.93     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2669 Dev= 1.60% S= 9.96 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  11.53

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     578 steps. Energy=    -536.6920311       time=       1.42
 Minus side of path:                     569 steps. Energy=    -536.6240380       time=       1.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6920311 0.37594         -536.3160896 0.30795         -536.6240380   6.042   4.789   6.984  15.320
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 3_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2127 Dev= 1.33% S= 39.63 time= 5.78
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):        108
 Converged to TS (number of iterations):        135
 DNEB run yielded 2 true transition state(s) time=  22.64

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     642 steps. Energy=    -532.3681720       time=       1.62
 Minus side of path:                     613 steps. Energy=    -532.3033072       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3681720 0.13769         -532.2304819 0.72825E-01     -532.3033072   8.000   7.688   3.176  33.687
        *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:                     645 steps. Energy=    -535.9085676       time=       1.59
 Minus side of path:                     832 steps. Energy=    -537.7852268       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676 0.86563E-01     -535.8220043  1.9632         -537.7852268  15.292  13.598   2.498  42.841
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     31537.    
 decide> The unconnected minima in the chain and their distances are:
     5        9.67     4     3        9.91     9     9       30.95     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7548 Dev= 0.52% S= 10.85 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.53
 isnewts> transition state is the same as number        3 energy=     -536.3160896409
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     568 steps. Energy=    -536.6240380       time=       1.38
 Minus side of path:                     584 steps. Energy=    -536.6920311       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6240380 0.30795         -536.3160896 0.37594         -536.6920311   6.042   4.789   6.987  15.315
        Known (#5)                                              Known (#2)
 Alternative path found between members of the F set.

 checkpair> Energies of the minima in the pair     3    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3659 Dev= 1.33% S= 15.41 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        231
 DNEB run yielded 1 true transition state(s) time=  23.62
 isnewts> transition state is the same as number        5 energy=     -535.8220042818
 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:                     636 steps. Energy=    -535.9085676       time=       1.56
 Minus side of path:                     837 steps. Energy=    -537.7852268       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676 0.86563E-01     -535.8220043  1.9632         -537.7852268  15.292  13.599   2.497  42.858
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 9_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0819 Dev= 1.16% S= 34.08 time= 5.77
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        116
 DNEB run yielded 1 true transition state(s) time=  10.79
 isnewts> transition state is the same as number        4 energy=     -532.2304818787
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     646 steps. Energy=    -532.3681720       time=       1.58
 Minus side of path:                     581 steps. Energy=    -532.3033072       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3681720 0.13769         -532.2304819 0.72825E-01     -532.3033072   8.000   7.688   3.175  33.696
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     36709.    
 decide> The unconnected minima in the chain and their distances are:
     5       33.23     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 5_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1183 Dev= 2.16% S= 46.59 time= 5.77
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):        130
 DNEB run yielded 2 true transition state(s) time=  21.10

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     674 steps. Energy=    -536.2547232       time=       1.68
 Minus side of path:                     712 steps. Energy=    -535.9085676       time=       1.78

         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  11.631   9.199
        *NEW* (Placed in 11)                                    Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     639 steps. Energy=    -536.3298088       time=       1.57
 Minus side of path:                     781 steps. Energy=    -536.6264070       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.3298088  3.0416         -533.2882320  3.3382         -536.6264070  28.627  26.641   2.087  51.279
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     37978.    
 decide> The unconnected minima in the chain and their distances are:
     6       33.61     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 6_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.3490 Dev= 2.59% S= 47.77 time= 7.09
 Following    3 images are candidates for TS:    2    5    7  
 Converged to TS (number of iterations):        114
 Converged to TS (number of iterations):         70
 Converged to TS (number of iterations):        134
 DNEB run yielded 3 true transition state(s) time=  31.11
 isnewts> transition state is the same as number        4 energy=     -532.2304818791
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number        9 energy=     -533.4379184122
 tryconnect> Try the path again for ts      2 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:                     696 steps. Energy=    -536.2547232       time=       1.74
 Minus side of path:                     728 steps. Energy=    -535.9085676       time=       1.83

         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  11.593   9.229
        Known (#11)                                             Known (#9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     701 steps. Energy=    -536.2547232       time=       1.75
 Minus side of path:                     602 steps. Energy=    -535.0297769       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.2547232  1.4324         -534.8223721 0.20740         -535.0297769  15.858  14.034   6.787  15.766
        Known (#11)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     38072.    
 decide> The unconnected minima in the chain and their distances are:
     2       13.02    10    10       32.98     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6999 Dev= 0.57% S= 20.00 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.62

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     576 steps. Energy=    -536.6920311       time=       1.40
 Minus side of path:                     591 steps. Energy=    -536.8730585       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6920311  5.5943         -531.0977519  5.7753         -536.8730585   9.594   8.071  13.552   7.895
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 10_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.9172 Dev= 1.52% S= 36.03 time= 5.79
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  10.12
 isnewts> transition state is the same as number        4 energy=     -532.2304818789
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     37025.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91    15    16        4.49    10    11       33.01     1 
 

 checkpair> Energies of the minima in the pair     2   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3677 Dev= 1.35% S= 15.51 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.35

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     765 steps. Energy=    -537.6343257       time=       1.94
 Minus side of path:                     600 steps. Energy=    -536.6920311       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.6343257  2.2512         -535.3831557  1.3089         -536.6920311  16.378  14.360   6.760  15.829
        *NEW* (Placed in 17)                                    Known (#2)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4450 Dev= 0.43% S= 5.31 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.55

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     539 steps. Energy=    -537.7852268       time=       1.29
 Minus side of path:                     565 steps. Energy=    -536.8730585       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7852268  1.4336         -536.3516012 0.52146         -536.8730585   5.863   4.496  31.075   3.443
        Known (#10)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 1_S and 11_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1254 Dev= 2.03% S= 38.88 time= 5.78
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=  14.72
 isnewts> transition state is the same as number        9 energy=     -533.4379184121
 tryconnect> Will not repeat search for TS      2 same as TS      9

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     618 steps. Energy=    -532.3926357       time=       1.52
 Minus side of path:                     620 steps. Energy=    -532.3375756       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3926357 0.60641E-01     -532.3319946 0.55810E-02     -532.3375756   7.232   7.172   2.359  45.361
        Known (#1)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     37887.    
 decide> The unconnected minima in the chain and their distances are:
     5       10.99    15    11        3.49    13    13       33.18     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7505 Dev= 1.16% S= 16.86 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  12.35

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     561 steps. Energy=    -535.1965373       time=       1.36
 Minus side of path:                     619 steps. Energy=    -535.2212308       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1965373 0.10747E-02     -535.1954626 0.25768E-01     -535.2212308   2.153   2.098  25.473   4.201
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5034 Dev= 0.69% S= 4.09 time= 0.38
 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=  56.30

 tryconnect> 315-iteration DNEB run for minima 1_S and 13_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1691 Dev= 1.52% S= 40.13 time= 5.78
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):        101
 Converged to TS (number of iterations):         50
 DNEB run yielded 2 true transition state(s) time=  15.29
 isnewts> transition state is the same as number        4 energy=     -532.2304818797
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number        9 energy=     -533.4379184121
 tryconnect> Will not repeat search for TS      2 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     38725.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.51     4     4       33.47     1 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 4_U using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 665 RMS= 0.1130 Dev= 3.86% S= 14.33 time= 25.62
 Following    2 images are candidates for TS:    8   15  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   4.90

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     596 steps. Energy=    -536.8730585       time=       1.45
 Minus side of path:                     577 steps. Energy=    -536.6920311       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8730585  5.7753         -531.0977519  5.5943         -536.6920311   9.594   8.071  13.553   7.895
        *NEW* (Placed in 21)                                    Known (#2)
 Unconnected minimum 21 found its way to F set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     561 steps. Energy=    -537.7852268       time=       1.36
 Minus side of path:                     567 steps. Energy=    -536.8730585       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7852268  1.4336         -536.3516012 0.52146         -536.8730585   5.863   4.496  31.084   3.442
        Known (#4)                                              Known (#21)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 4_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2274 Dev= 4.15% S= 46.33 time= 7.11
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):        196
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  42.74

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     889 steps. Energy=    -535.9085676       time=       2.37
 Minus side of path:                     718 steps. Energy=    -532.3033072       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676  4.0212         -531.8873369 0.41597         -532.3033072  35.286  33.560   2.017  53.050
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     997.22    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91    10     7        2.84    18 
 

 checkpair> Energies of the minima in the pair     4   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8999 Dev= 1.27% S= 15.40 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  12.55

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     588 steps. Energy=    -537.7852268       time=       1.43
 Minus side of path:                     630 steps. Energy=    -537.0780888       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7852268  2.2656         -535.5196707  1.5584         -537.0780888  15.800  14.447   2.339  45.742
        Known (#4)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0065 Dev= 0.00% S= 2.84 time= 0.35
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     633 steps. Energy=    -532.3681720       time=       1.54
 Minus side of path:                     613 steps. Energy=    -532.3375756       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3681720 0.30837E-01     -532.3373354 0.24014E-03     -532.3375756   2.844   2.842   2.885  37.095
        Known (#7)                                              Known (#18)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     974.25    
 decide> The unconnected minima in the chain and their distances are:
    21        9.91    16 
 

 checkpair> Energies of the minima in the pair    16   21 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 16_S and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.0530 Dev= 1.21% S= 15.47 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     675 steps. Energy=    -538.3180393       time=       1.69
 Minus side of path:                     587 steps. Energy=    -536.8730585       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.3180393  2.4949         -535.8230979  1.0500         -536.8730585  15.321  13.986   2.382  44.926
        *NEW* (Placed in 23)                                    Known (#21)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1289.1    
 decide> The unconnected minima in the chain and their distances are:
    21       10.88    10 
 

 tryconnect> 105-iteration DNEB run for minima 10_S and 21_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.7882 Dev= 1.43% S= 17.41 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.46
 isnewts> transition state is the same as number       15 energy=     -536.3516012338
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     557 steps. Energy=    -537.7852268       time=       1.34
 Minus side of path:                     585 steps. Energy=    -536.8730585       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7852268  1.4336         -536.3516012 0.52146         -536.8730585   5.863   4.496  31.070   3.444
        Known (#10)                                             Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 23 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1289.1    
 decide> The unconnected minima in the chain and their distances are:
     4       10.88    16 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 16_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5259 Dev= 1.08% S= 17.38 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.24
 isnewts> transition state is the same as number       23 energy=     -535.8230979457
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     656 steps. Energy=    -538.3180393       time=       1.62
 Minus side of path:                     582 steps. Energy=    -536.8730585       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.3180393  2.4949         -535.8230979  1.0500         -536.8730585  15.320  13.986   2.380  44.963
        Known (#23)                                             Known (#21)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 23 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1947.8    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91    15 
 

 checkpair> Energies of the minima in the pair     2   15 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 2_F and 15_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 770 RMS= 0.3943 Dev= 4.13% S= 22.69 time= 34.14
 Following    2 images are candidates for TS:    8   11  
 Converged to TS (number of iterations):        123
 Converged to TS (number of iterations):        100
 DNEB run yielded 2 true transition state(s) time=  21.67

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     617 steps. Energy=    -536.6294437       time=       1.51
 Minus side of path:                     585 steps. Energy=    -536.6999265       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6294437 0.81576E-01     -536.5478678 0.15206         -536.6999265   7.164   6.600   4.505  23.752
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     805 steps. Energy=    -536.6999265       time=       2.07
 Minus side of path:                     593 steps. Energy=    -535.2212308       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.6999265  1.8013         -534.8986409 0.32259         -535.2212308  11.574  10.894   3.166  33.795
        Known (#25)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 26 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1948.4    
 decide> The unconnected minima in the chain and their distances are:
     3        9.91     9 
 

 checkpair> Energies of the minima in the pair     3    9 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 3_F and 9_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 770 RMS= 0.2319 Dev= 4.07% S= 21.58 time= 34.03
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):        123
 DNEB run yielded 2 true transition state(s) time=  19.12
 isnewts> transition state is the same as number        1 energy=     -535.8220042815
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        5 energy=     -535.8220042815
 tryconnect> Will not repeat search for TS      2 same as TS      5

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     656 steps. Energy=    -535.9085676       time=       1.62
 Minus side of path:                     824 steps. Energy=    -537.7852268       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9085676 0.86563E-01     -535.8220043  1.9632         -537.7852268  15.291  13.598   2.499  42.823
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 26 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1948.5    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91    10 
 

 checkpair> Energies of the minima in the pair     4   10 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 4_F and 10_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 770 RMS= 0.0917 Dev= 3.88% S= 21.11 time= 34.21
 Following    2 images are candidates for TS:    9   11  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   8.37

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     591 steps. Energy=    -536.8430849       time=       1.44
 Minus side of path:                     576 steps. Energy=    -537.6447437       time=       1.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8430849  1.4987         -535.3443901  2.3004         -537.6447437  12.058  10.603   7.499  14.269
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     696 steps. Energy=    -536.8430849       time=       1.81
 Minus side of path:                     648 steps. Energy=    -537.7852268       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.8430849  4.3570         -532.4860659  5.2992         -537.7852268  21.408  12.815  11.833   9.042
        Known (#27)                                             Known (#10)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 28 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     18.836    
 decide> The unconnected minima in the chain and their distances are:
     4        2.66    28 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 28_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.3576 Dev= 0.47% S= 3.07 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.51

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     576 steps. Energy=    -537.7852268       time=       1.40
 Minus side of path:                     553 steps. Energy=    -537.6447437       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.7852268  8.3723         -529.4129409  8.2318         -537.6447437   3.111   2.661  53.067   2.016
        Known (#4)                                              Known (#28)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -532.3926357 0.60641E-01    -532.3319946 0.55810E-02    -532.3375756   7.232   7.172   2.359  45.361
  22     -532.3375756 0.24014E-03    -532.3373354 0.30837E-01    -532.3681720   2.844   2.842   2.885  37.095
   4     -532.3681720 0.13769        -532.2304819 0.72825E-01    -532.3033072   8.000   7.688   3.176  33.687
  20     -532.3033072 0.41597        -531.8873369  4.0212        -535.9085676  35.286  33.560   2.017  53.050
   5     -535.9085676 0.86563E-01    -535.8220043  1.9632        -537.7852268  15.292  13.598   2.498  42.841
  30     -537.7852268  5.2992        -532.4860659  4.3570        -536.8430849  21.408  12.815  11.833   9.042
  29     -536.8430849  1.4987        -535.3443901  2.3004        -537.6447437  12.058  10.603   7.499  14.269
  31     -537.6447437  8.2318        -529.4129409  8.3723        -537.7852268   3.111   2.661  53.067   2.016
  19     -537.7852268  1.4336        -536.3516012 0.52146        -536.8730585   5.863   4.496  31.084   3.442
  18     -536.8730585  5.7753        -531.0977519  5.5943        -536.6920311   9.594   8.071  13.553   7.895

 Number of TS in the path       =     10
 Number of cycles               =     17

 Elapsed time=                               700.81
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            171405 time=         344.73 %= 49.2
 OPTIM> # of energy+gradient+Hessian calls=      3748 time=         201.01 %= 28.7
