
 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 10:00:45
  [-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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -529.2977480     RMS force=    0.9916472446E-06
 OPTIM> Final energy  =    -531.2788149     RMS force=    0.8938313991E-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=     26550.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.83     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3504 Dev= 0.65% S= 37.51 time= 4.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.52

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     637 steps. Energy=    -530.2510894       time=       1.63
 Minus side of path:                     595 steps. Energy=    -528.7219065       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2510894  1.5548         -528.6962548 0.25652E-01     -528.7219065   7.361   6.296   3.089  34.634
        *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      3 steps with      2 missing connections, weight=     21037.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.57     3     4       26.71     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4040 Dev= 0.69% S= 17.06 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  11.98

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     659 steps. Energy=    -530.2726270       time=       1.85
 Minus side of path:                     758 steps. Energy=    -528.6292691       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2726270  3.1616         -527.1110207  1.5182         -528.6292691  25.639  20.789   1.905  56.183
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 4_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1587 Dev= 0.59% S= 28.08 time= 4.66
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):        107
 DNEB run yielded 2 true transition state(s) time=  22.12

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     736 steps. Energy=    -531.3899566       time=       1.91
 Minus side of path:                     624 steps. Energy=    -529.2191175       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3899566  2.1721         -529.2178801 0.12375E-02     -529.2191175  10.879  10.179   3.874  27.620
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     660 steps. Energy=    -530.2649582       time=       1.81
 Minus side of path:                     620 steps. Energy=    -530.4368463       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2649582 0.54173         -529.7232309 0.71362         -530.4368463   8.509   6.847   7.951  13.457
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     21391.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.20     5     5       26.95     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.9555 Dev= 1.35% S= 16.80 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  10.64

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     585 steps. Energy=    -529.0401897       time=       1.46
 Minus side of path:                     657 steps. Energy=    -530.6277407       time=       1.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0401897 0.74016E-02     -529.0327881  1.5950         -530.6277407   8.799   8.396   4.057  26.372
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0691 Dev= 1.06% S= 29.54 time= 4.71
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         49
 DNEB run yielded 2 true transition state(s) time=  13.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     615 steps. Energy=    -531.1454804       time=       1.71
 Minus side of path:                     606 steps. Energy=    -530.4368463       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1454804  1.0469         -530.0985507 0.33830         -530.4368463   6.725   5.148   3.596  29.757
        *NEW* (Placed in 13)                                    Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     626 steps. Energy=    -531.2788149       time=       1.80
 Minus side of path:                     592 steps. Energy=    -530.2726270       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2788149  1.8568         -529.4219856 0.85064         -530.2726270   7.642   7.243   3.124  34.254
        *NEW* (Placed in 14)                                    Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     20555.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91    14     5        3.89     3     3       26.93     1 
 

 checkpair> Energies of the minima in the pair     2   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.6354 Dev= 0.81% S= 15.44 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.59

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     631 steps. Energy=    -531.2788149       time=       1.55
 Minus side of path:                     590 steps. Energy=    -530.2726270       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2788149  1.8568         -529.4219856 0.85064         -530.2726270   7.642   7.243   3.124  34.252
        Known (#2)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0575 Dev= 0.03% S= 3.92 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.24

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     631 steps. Energy=    -530.2726270       time=       1.56
 Minus side of path:                     596 steps. Energy=    -530.2510894       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2726270 0.57552E-01     -530.2150752 0.36014E-01     -530.2510894   4.080   3.894   5.810  18.415
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0725 Dev= 1.13% S= 29.21 time= 4.60
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        105
 Converged to TS (number of iterations):         80
 DNEB run yielded 2 true transition state(s) time=  17.40
 isnewts> transition state is the same as number        3 energy=     -529.2178800603
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     628 steps. Energy=    -529.2191175       time=       1.54
 Minus side of path:                     738 steps. Energy=    -531.3899566       time=       1.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.2191175 0.12375E-02     -529.2178801  2.1721         -531.3899566  10.879  10.179   3.871  27.640
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     618 steps. Energy=    -532.1493765       time=       1.53
 Minus side of path:                     635 steps. Energy=    -531.8911926       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1493765  1.8335         -530.3158963  1.5753         -531.8911926   8.730   7.606   3.162  33.842
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     19220.    
 decide> The unconnected minima in the chain and their distances are:
    15        9.91     5    14        4.74    16    17       26.27     1 
 

 checkpair> Energies of the minima in the pair     5   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7771 Dev= 1.48% S= 15.25 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=  11.98

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     765 steps. Energy=    -528.0717689       time=       1.95
 Minus side of path:                     791 steps. Energy=    -528.6148875       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.0717689  2.4994         -525.5724139  3.0425         -528.6148875  35.881  31.969   2.036  52.554
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2768 Dev= 0.65% S= 6.03 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     630 steps. Energy=    -532.1493765       time=       1.57
 Minus side of path:                     625 steps. Energy=    -531.2788149       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1493765  1.6511         -530.4982893 0.78053         -531.2788149   7.107   4.748  31.261   3.423
        Known (#16)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 17_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3821 Dev= 0.68% S= 28.24 time= 3.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.92
 isnewts> transition state is the same as number        6 energy=     -530.0985507450
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     638 steps. Energy=    -531.1454804       time=       1.69
 Minus side of path:                     608 steps. Energy=    -530.4368463       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1454804  1.0469         -530.0985507 0.33830         -530.4368463   6.725   5.148   3.596  29.752
        Known (#13)                                             Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     9070.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.49    13    13        3.46    14     6       11.27    19    18       18.61     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6973 Dev= 0.17% S= 16.30 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.72
 isnewts> transition state is the same as number        7 energy=     -529.4219855791
 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:                     633 steps. Energy=    -531.2788149       time=       1.62
 Minus side of path:                     602 steps. Energy=    -530.2726270       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.2788149  1.8568         -529.4219856 0.85064         -530.2726270   7.642   7.243   3.126  34.227
        Known (#14)                                             Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0455 Dev= 0.03% S= 3.50 time= 0.39
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.69

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     581 steps. Energy=    -531.1454804       time=       1.50
 Minus side of path:                     596 steps. Energy=    -531.2788149       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.1454804 0.83013E-03     -531.1446503 0.13416         -531.2788149   3.491   3.460  12.829   8.340
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 6_U and 19_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5384 Dev= 0.21% S= 17.56 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.65

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     631 steps. Energy=    -529.1352500       time=       1.57
 Minus side of path:                     685 steps. Energy=    -531.5546005       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.1352500 0.61682         -528.5184268  3.0362         -531.5546005  12.800  10.638   4.160  25.723
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 18_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3392 Dev= 0.34% S= 24.71 time= 1.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.75

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     647 steps. Energy=    -529.6724653       time=       1.61
 Minus side of path:                     742 steps. Energy=    -529.8221308       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.6724653  5.3942         -524.2782648  5.5439         -529.8221308  23.654  12.425   8.782  12.184
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 23 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     4494.2    
 decide> The unconnected minima in the chain and their distances are:
    15       13.82    18    18       11.53    22    23        6.87     1 
 

 tryconnect> 140-iteration DNEB run for minima 15_F and 18_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1083 Dev= 0.30% S= 14.38 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.83

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     827 steps. Energy=    -530.6277407       time=       2.19
 Minus side of path:                     649 steps. Energy=    -528.0717689       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6277407  3.7931         -526.8346873  1.2371         -528.0717689  29.930  26.739   2.276  47.018
        Known (#12)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 18_U and 22_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1093 Dev= 0.09% S= 11.69 time= 0.73
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.85

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     619 steps. Energy=    -528.0717689       time=       1.53
 Minus side of path:                     653 steps. Energy=    -529.6724653       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.0717689 0.36837         -527.7034038  1.9691         -529.6724653  11.890  11.528   2.171  49.281
        Known (#18)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2462 Dev= 0.19% S= 7.00 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     622 steps. Energy=    -529.8221308       time=       1.52
 Minus side of path:                     635 steps. Energy=    -529.2977480       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.8221308  1.3714         -528.4507602 0.84699         -529.2977480   7.911   6.870   3.284  32.587
        Known (#23)                                             Known (#1)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 23 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     3349.5    
 decide> The unconnected minima in the chain and their distances are:
    15       10.65     3     6       12.89    11 
 

 tryconnect> 105-iteration DNEB run for minima 3_U and 15_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5001 Dev= 0.93% S= 16.43 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  11.43

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     612 steps. Energy=    -530.6277407       time=       1.52
 Minus side of path:                     601 steps. Energy=    -529.6835080       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.6277407  1.2226         -529.4051206 0.27839         -529.6835080   5.791   4.324   7.306  14.646
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 6_U and 11_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0896 Dev= 0.21% S= 13.10 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.82

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     612 steps. Energy=    -529.0401897       time=       1.51
 Minus side of path:                     631 steps. Energy=    -529.1028565       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.0401897 0.60733         -528.4328605 0.67000         -529.1028565  11.137  10.211   2.986  35.830
        Known (#11)                                             *NEW* (Placed in 26)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 26 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1681.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.99    16     6        7.08    26 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.5059 Dev= 1.46% S= 17.61 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.09
 isnewts> transition state is the same as number       11 energy=     -530.3158962778
 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:                     620 steps. Energy=    -532.1493765       time=       1.54
 Minus side of path:                     637 steps. Energy=    -531.8911926       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.1493765  1.8335         -530.3158963  1.5753         -531.8911926   8.731   7.607   3.163  33.828
        Known (#16)                                             Known (#17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 26_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0746 Dev= 0.01% S= 7.09 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     637 steps. Energy=    -529.1028565       time=       1.60
 Minus side of path:                     596 steps. Energy=    -528.6292691       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -529.1028565 0.47718         -528.6256759 0.35932E-02     -528.6292691   7.301   7.078   3.068  34.879
        Known (#26)                                             Known (#6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 26 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     1407.6    
 decide> The unconnected minima in the chain and their distances are:
    15       11.21    17 
 

 tryconnect> 105-iteration DNEB run for minima 15_F and 17_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4668 Dev= 0.57% S= 17.30 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=  10.75

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     758 steps. Energy=    -530.2208670       time=       2.35
 Minus side of path:                     655 steps. Energy=    -531.8911926       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2208670  1.4824         -528.7384622  3.1527         -531.8911926  25.926  21.092   1.914  55.905
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 28 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     673.99    
 decide> The unconnected minima in the chain and their distances are:
    15        5.23    28    27        8.10    19 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 28_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5398 Dev= 0.74% S= 6.61 time= 0.41
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     599 steps. Energy=    -530.2726270       time=       1.80
 Minus side of path:                     599 steps. Energy=    -531.8911926       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2726270 0.61034         -529.6622855  2.2289         -531.8911926   6.757   5.236  32.635   3.279
        Known (#15)                                             Known (#28)
 Unconnected minimum 28 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 19_S and 27_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3546 Dev= 0.47% S= 9.47 time= 0.40
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.63

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     679 steps. Energy=    -528.6148875       time=       2.19
 Minus side of path:                     663 steps. Energy=    -530.1574866       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.6148875 0.34413         -528.2707610  1.8867         -530.1574866  10.090   5.605  31.006   3.451
        Known (#19)                                             *NEW* (Placed in 29)
 Unconnected minimum 29 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 29 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     115.53    
 decide> The unconnected minima in the chain and their distances are:
    27        4.87    29 
 

 tryconnect> 70-iteration DNEB run for minima 27_F and 29_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4432 Dev= 0.65% S= 5.43 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   8.20

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     630 steps. Energy=    -530.1574866       time=       1.55
 Minus side of path:                     622 steps. Energy=    -530.1592292       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1574866 0.57307E-01     -530.1001800 0.59049E-01     -530.1592292   8.167   8.004   2.507  42.684
        Known (#29)                                             *NEW* (Placed in 30)
 Unconnected minimum 30 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 30 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     231.06    
 decide> The unconnected minima in the chain and their distances are:
    27        4.87    29 
 

 tryconnect> 385-iteration DNEB run for minima 27_F and 29_S using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 385 RMS= 0.8813 Dev= 7.32% S= 5.77 time= 8.63
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     659 steps. Energy=    -530.1574866       time=       1.65
 Minus side of path:                     686 steps. Energy=    -530.2208670       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.1574866  8.1590         -521.9985339  8.2223         -530.2208670   8.008   4.872  10.995   9.731
        Known (#29)                                             Known (#27)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  21     -529.2977480 0.84699        -528.4507602  1.3714        -529.8221308   7.911   6.870   3.284  32.587
  18     -529.8221308  5.5439        -524.2782648  5.3942        -529.6724653  23.654  12.425   8.782  12.184
  20     -529.6724653  1.9691        -527.7034038 0.36837        -528.0717689  11.890  11.528   2.171  49.281
  12     -528.0717689  2.4994        -525.5724139  3.0425        -528.6148875  35.881  31.969   2.036  52.554
  28     -528.6148875 0.34413        -528.2707610  1.8867        -530.1574866  10.090   5.605  31.006   3.451
  30     -530.1574866  8.1590        -521.9985339  8.2223        -530.2208670   8.008   4.872  10.995   9.731
  26     -530.2208670  1.4824        -528.7384622  3.1527        -531.8911926  25.926  21.092   1.914  55.905
  27     -531.8911926  2.2289        -529.6622855 0.61034        -530.2726270   6.757   5.236  32.635   3.279
   8     -530.2726270 0.85064        -529.4219856  1.8568        -531.2788149   7.642   7.243   3.124  34.252

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

 Elapsed time=                               355.63
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             82206 time=         165.90 %= 46.7
 OPTIM> # of energy+gradient+Hessian calls=      1896 time=         104.92 %= 29.5
