
 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 11:17:05
  [-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=    -529.7361639     RMS force=    0.8004522200E-06
 OPTIM> Final energy  =    -533.1184775     RMS force=    0.9270194767E-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=     17376.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.90     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1394 Dev= 0.95% S= 31.67 time= 3.56
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   7.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     648 steps. Energy=    -530.3942167       time=       1.62
 Minus side of path:                     668 steps. Energy=    -529.7361639       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.3942167  3.7462         -526.6480103  3.0882         -529.7361639  28.843  25.804   3.689  29.003
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1242.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.75     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5333 Dev= 1.98% S= 12.94 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.70

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     679 steps. Energy=    -535.7943745       time=       1.71
 Minus side of path:                     619 steps. Energy=    -533.1184775       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7943745  2.7046         -533.0897287 0.28749E-01     -533.1184775   6.580   5.996  10.237  10.452
        *NEW* (Placed in 4)                                     Known (#2)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1941.7    
 decide> The unconnected minima in the chain and their distances are:
     4       12.48     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 4_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.0344 Dev= 1.47% S= 14.67 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.68
 isnewts> transition state is the same as number        2 energy=     -533.0897287449
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     617 steps. Energy=    -533.1184775       time=       1.58
 Minus side of path:                     675 steps. Energy=    -535.7943745       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1184775 0.28749E-01     -533.0897287  2.7046         -535.7943745   6.580   5.996  10.227  10.462
        Known (#2)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2484.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.75     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1643 Dev= 5.90% S= 19.32 time= 37.38
 Following    2 images are candidates for TS:    5   16  
 Converged to TS (number of iterations):         15
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  25.47

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     631 steps. Energy=    -533.1137445       time=       1.57
 Minus side of path:                     627 steps. Energy=    -533.1184775       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1137445  8.7765         -524.3372905  8.7812         -533.1184775   2.462   1.723  94.898   1.128
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1125.5    
 decide> The unconnected minima in the chain and their distances are:
     5       10.40     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 1.3726 Dev= 1.12% S= 12.28 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.35

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     688 steps. Energy=    -535.7894876       time=       1.71
 Minus side of path:                     611 steps. Energy=    -533.1137445       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876  2.7043         -533.0852320 0.28512E-01     -533.1137445   6.577   5.995  10.246  10.443
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1810.6    
 decide> The unconnected minima in the chain and their distances are:
     6       12.19     3 
 

 tryconnect> 105-iteration DNEB run for minima 3_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.4830 Dev= 1.45% S= 14.02 time= 0.73
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  91.45
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2251.0    
 decide> The unconnected minima in the chain and their distances are:
     5       10.40     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.3080 Dev= 2.88% S= 16.12 time= 37.15
 Following    2 images are candidates for TS:   10   19  
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         71
 DNEB run yielded 2 true transition state(s) time=  14.81

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     785 steps. Energy=    -533.8398366       time=       2.01
 Minus side of path:                     591 steps. Energy=    -533.3981933       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366  1.6430         -532.1968861  1.2013         -533.3981933  13.489  12.062   4.215  25.383
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     606 steps. Energy=    -535.7894876       time=       1.47
 Minus side of path:                     600 steps. Energy=    -535.5376447       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876 0.31584         -535.4736518 0.63993E-01     -535.5376447  11.496  11.377   6.420  16.666
        Known (#6)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3089.9    
 decide> The unconnected minima in the chain and their distances are:
     9       12.55     7     7       10.36     3 
 

 tryconnect> 105-iteration DNEB run for minima 7_U and 9_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 244 RMS= 11.6834 Dev= 20.28% S= 30.40 time= 1.59
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.19

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     644 steps. Energy=    -536.5407357       time=       1.58
 Minus side of path:                     642 steps. Energy=    -536.6809849       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5407357  8.5793         -527.9614747  8.7195         -536.6809849  11.000  10.053   4.455  24.017
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3438 Dev= 0.50% S= 10.79 time= 0.74
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.64

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     693 steps. Energy=    -533.0315202       time=       1.73
 Minus side of path:                     587 steps. Energy=    -530.3942167       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0315202  2.6667         -530.3648557 0.29361E-01     -530.3942167   6.584   6.126   9.507  11.255
        *NEW* (Placed in 12)                                    Known (#3)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1239.1    
 decide> The unconnected minima in the chain and their distances are:
     6       10.74    12 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.6706 Dev= 1.42% S= 12.66 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.57
 isnewts> transition state is the same as number        7 energy=     -535.4736518028
 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:                     604 steps. Energy=    -535.7894876       time=       1.46
 Minus side of path:                     582 steps. Energy=    -535.5376447       time=       1.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876 0.31584         -535.4736518 0.63993E-01     -535.5376447  11.496  11.377   6.415  16.681
        Known (#6)                                              Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1344.8    
 decide> The unconnected minima in the chain and their distances are:
     4       11.04    12 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5392 Dev= 1.59% S= 13.31 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.15

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     672 steps. Energy=    -533.8398366       time=       1.67
 Minus side of path:                     633 steps. Energy=    -533.8398366       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366  1.1869         -532.6529488  1.1869         -533.8398366   8.814   3.121  51.873   2.063
        Known (#7)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1760.3    
 decide> The unconnected minima in the chain and their distances are:
     5       12.07    12 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4949 Dev= 1.27% S= 14.17 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.82
 isnewts> transition state is the same as number        7 energy=     -535.4736518028
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1884.1    
 decide> The unconnected minima in the chain and their distances are:
     2       12.35    12 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6652 Dev= 1.15% S= 14.51 time= 0.73
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.28
 isnewts> transition state is the same as number       11 energy=     -532.6529488099
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     680 steps. Energy=    -533.8398366       time=       1.69
 Minus side of path:                     643 steps. Energy=    -533.8398366       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8398366  1.1869         -532.6529488  1.1869         -533.8398366   8.825   3.144  50.406   2.123
        Known (#7)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     2113.1    
 decide> The unconnected minima in the chain and their distances are:
     9        5.90    10    10       11.38     8     7        7.56    12 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3119 Dev= 0.84% S= 6.36 time= 0.38
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.51
 isnewts> transition state is the same as number        7 energy=     -535.4736518027
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 105-iteration DNEB run for minima 8_U and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4354 Dev= 0.29% S= 12.09 time= 0.74
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     593 steps. Energy=    -533.3936027       time=       1.44
 Minus side of path:                     596 steps. Energy=    -536.5531285       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3936027 0.88505         -532.5085521  4.0446         -536.5531285   9.997   8.962   2.065  51.829
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1208 Dev= 0.08% S= 7.76 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.00
 isnewts> transition state is the same as number       11 energy=     -532.6529488099
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     1355.5    
 decide> The unconnected minima in the chain and their distances are:
     9        5.90    10    10        4.03    14    13        2.39     8     7        7.56    12 
 

 tryconnect> 455-iteration DNEB run for minima 9_F and 10_U using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 455 RMS= 0.0928 Dev= 3.97% S= 7.67 time= 11.96
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.44

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     596 steps. Energy=    -536.5407357       time=       1.44
 Minus side of path:                     610 steps. Energy=    -536.5531285       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5407357  8.5178         -528.0229587  8.5302         -536.5531285   5.056   4.031  14.448   7.406
        Known (#10)                                             Known (#14)
 Connection established between members of the U set.
 newconnect> skipping DIJKSTRA pair number        2 minima       14      10 distance is now      0.000000000    

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0837 Dev= 0.05% S= 2.43 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.86

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     521 steps. Energy=    -533.3936027       time=       1.24
 Minus side of path:                     524 steps. Energy=    -533.3981933       time=       1.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3936027 0.57267E-02     -533.3878760 0.10317E-01     -533.3981933   2.425   2.390  18.603   5.752
        Known (#13)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 7_U and 12_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 595 RMS= 0.0267 Dev= 7.22% S= 9.49 time= 20.42
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.77
 isnewts> transition state is the same as number       11 energy=     -532.6529488098
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1914.5    
 decide> The unconnected minima in the chain and their distances are:
     9        5.90    10     7        7.56    12 
 

 tryconnect> 805-iteration DNEB run for minima 9_F and 10_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 805 RMS= 0.7186 Dev= 4.46% S= 7.28 time= 37.19
 Following    2 images are candidates for TS:    1   12  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   5.31
 isnewts> transition state is the same as number       14 energy=     -528.0229586650
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     653 steps. Energy=    -536.5531285       time=       1.61
 Minus side of path:                     604 steps. Energy=    -535.5376447       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5531285  1.0344         -535.5187726 0.18872E-01     -535.5376447   9.044   8.871   3.668  29.173
        Known (#14)                                             Known (#9)
 Unconnected minimum 14 found its way to F set.

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     607 steps. Energy=    -536.5407357       time=       1.47
 Minus side of path:                     625 steps. Energy=    -536.5531285       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.5407357  8.5178         -528.0229587  8.5302         -536.5531285   5.056   4.031  14.473   7.393
        Known (#10)                                             Known (#14)
 Alternative path found between members of the F set.

 tryconnect> 805-iteration DNEB run for minima 7_F and 12_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 805 RMS= 0.0209 Dev= 4.89% S= 9.86 time= 37.28
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.81
 isnewts> transition state is the same as number       11 energy=     -532.6529488098
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2223.7    
 decide> The unconnected minima in the chain and their distances are:
     7       10.36     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0562 Dev= 4.70% S= 14.39 time= 37.29
 Following    2 images are candidates for TS:    1   14  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   6.13
 isnewts> transition state is the same as number        9 energy=     -530.3648557028
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -532.6529488100
 tryconnect> Will not repeat search for TS      2 same as TS     11

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     691 steps. Energy=    -533.0315202       time=       1.72
 Minus side of path:                     607 steps. Energy=    -530.3942167       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0315202  2.6667         -530.3648557 0.29361E-01     -530.3942167   6.584   6.126   9.500  11.263
        Known (#12)                                             Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 14 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2478.2    
 decide> The unconnected minima in the chain and their distances are:
     6       10.74    12 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.1227 Dev= 4.40% S= 22.59 time= 37.16
 Following    2 images are candidates for TS:   15   21  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=   8.54
 isnewts> transition state is the same as number        6 energy=     -532.1968861378
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -532.6529488092
 tryconnect> Will not repeat search for TS      2 same as TS     11

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     593 steps. Energy=    -533.3981933       time=       1.44
 Minus side of path:                     779 steps. Energy=    -533.8398366       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3981933  1.2013         -532.1968861  1.6430         -533.8398366  13.488  12.061   4.210  25.414
        Known (#8)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 14 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2689.6    
 decide> The unconnected minima in the chain and their distances are:
     4       11.04    12 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0649 Dev= 2.80% S= 19.44 time= 37.15
 Following    2 images are candidates for TS:    5   16  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         58
 DNEB run yielded 2 true transition state(s) time=   9.44
 isnewts> transition state is the same as number        6 energy=     -532.1968861378
 tryconnect> Will not repeat search for TS      2 same as TS      6

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     625 steps. Energy=    -535.7894876       time=       1.53
 Minus side of path:                     628 steps. Energy=    -535.7943745       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876  8.7763         -527.0131904  8.7812         -535.7943745   2.465   1.725  95.158   1.124
        Known (#6)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 14 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3035.5    
 decide> The unconnected minima in the chain and their distances are:
     9       14.48    12 
 

 tryconnect> 140-iteration DNEB run for minima 9_F and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 239 RMS= 3.1078 Dev= 1.97% S= 56.32 time= 2.03
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.72

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     713 steps. Energy=    -534.5052450       time=       1.79
 Minus side of path:                     691 steps. Energy=    -536.6809849       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5052450  5.0094         -529.4958635  7.1851         -536.6809849  27.808  22.694   5.137  20.829
        *NEW* (Placed in 15)                                    Known (#11)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 15 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3117.9    
 decide> The unconnected minima in the chain and their distances are:
    14       14.61    12 
 

 tryconnect> 140-iteration DNEB run for minima 12_S and 14_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 3.8815 Dev= 5.19% S= 59.48 time= 1.23
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):         77
 DNEB run yielded 2 true transition state(s) time=  13.94

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     670 steps. Energy=    -533.0315202       time=       1.66
 Minus side of path:                     892 steps. Energy=    -533.8972100       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.0315202  8.3419         -524.6896494  9.2076         -533.8972100  36.158  23.043   4.955  21.594
        Known (#12)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     633 steps. Energy=    -534.5052450       time=       1.55
 Minus side of path:                     641 steps. Energy=    -533.9123189       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5052450 0.92632         -533.5789226 0.33340         -533.9123189  13.954  12.702   2.076  51.532
        Known (#15)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 17 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3479.6    
 decide> The unconnected minima in the chain and their distances are:
    10       15.15    12 
 

 tryconnect> 140-iteration DNEB run for minima 10_F and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 2.5012 Dev= 3.48% S= 63.29 time= 1.22
 Following    2 images are candidates for TS:    1    3  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=  34.80

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     652 steps. Energy=    -532.5793596       time=       1.61
 Minus side of path:                     641 steps. Energy=    -532.5098413       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5793596 0.31001         -532.2693455 0.24050         -532.5098413  12.254  11.963   6.493  16.479
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 19 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1040.3    
 decide> The unconnected minima in the chain and their distances are:
    17        7.44    19    18        8.57     1 
 

 tryconnect> 70-iteration DNEB run for minima 17_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7830 Dev= 0.63% S= 8.96 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.74

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     628 steps. Energy=    -534.5052450       time=       1.54
 Minus side of path:                     644 steps. Energy=    -533.9123189       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.5052450 0.91088         -533.5943633 0.31796         -533.9123189  13.882  12.701   2.087  51.276
        Known (#15)                                             Known (#17)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2583 Dev= 0.57% S= 9.01 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.18

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     713 steps. Energy=    -530.8861393       time=       1.79
 Minus side of path:                     769 steps. Energy=    -532.5793596       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8861393  1.2183         -529.6678393  2.9115         -532.5793596  17.331  15.135   4.705  22.743
        *NEW* (Placed in 20)                                    Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 20 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     2080.5    
 decide> The unconnected minima in the chain and their distances are:
    17        7.44    19    18        8.57     1 
 

 tryconnect> 595-iteration DNEB run for minima 17_F and 19_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 595 RMS= 0.0778 Dev= 2.44% S= 19.97 time= 20.43
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.25

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     582 steps. Energy=    -533.3807374       time=       1.41
 Minus side of path:                     754 steps. Energy=    -534.8989858       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3807374  3.0445         -530.3362742  4.5627         -534.8989858  18.085  16.475   4.009  26.687
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 665-iteration DNEB run for minima 1_S and 18_U using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 665 RMS= 0.0334 Dev= 3.13% S= 12.24 time= 25.41
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.36
 isnewts> transition state is the same as number       26 energy=     -529.6678392737
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     712 steps. Energy=    -530.8861393       time=       1.79
 Minus side of path:                     766 steps. Energy=    -532.5793596       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8861393  1.2183         -529.6678393  2.9115         -532.5793596  17.327  15.134   4.688  22.826
        Known (#20)                                             Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 22 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     3120.8    
 decide> The unconnected minima in the chain and their distances are:
    17        7.44    19    18        8.57     1 
 

 tryconnect> 805-iteration DNEB run for minima 17_F and 19_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.1030 Dev= 4.16% S= 14.73 time= 37.26
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   9.14
 isnewts> transition state is the same as number       27 energy=     -530.3362742249
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     605 steps. Energy=    -533.3807374       time=       1.48
 Minus side of path:                     760 steps. Energy=    -534.8989858       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3807374  3.0445         -530.3362742  4.5627         -534.8989858  18.085  16.475   4.002  26.734
        Known (#21)                                             Known (#22)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 18_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0376 Dev= 3.28% S= 11.59 time= 37.18
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.61
 isnewts> transition state is the same as number       26 energy=     -529.6678392736
 tryconnect> Will not repeat search for TS      1 same as TS     26
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3520.6    
 decide> The unconnected minima in the chain and their distances are:
     5       12.07    12 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 2.5934 Dev= 5.18% S= 23.98 time= 37.16
 Following    3 images are candidates for TS:    1   17   22  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         36
 DNEB run yielded 3 true transition state(s) time=  13.45
 isnewts> transition state is the same as number        5 energy=     -533.0852320247
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -532.1968861378
 tryconnect> Will not repeat search for TS      2 same as TS      6
 isnewts> transition state is the same as number       11 energy=     -532.6529488097
 tryconnect> Will not repeat search for TS      3 same as TS     11

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     603 steps. Energy=    -533.1137445       time=       1.46
 Minus side of path:                     696 steps. Energy=    -535.7894876       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1137445 0.28512E-01     -533.0852320  2.7043         -535.7894876   6.578   5.996  10.186  10.505
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 22 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3621.1    
 decide> The unconnected minima in the chain and their distances are:
     6       12.19     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0596 Dev= 4.94% S= 21.92 time= 37.15
 Following    2 images are candidates for TS:    1   11  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         76
 DNEB run yielded 2 true transition state(s) time=  10.77
 isnewts> transition state is the same as number        9 energy=     -530.3648557027
 tryconnect> Will not repeat search for TS      1 same as TS      9
 isnewts> transition state is the same as number        6 energy=     -532.1968861378
 tryconnect> Will not repeat search for TS      2 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 22 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     3686.4    
 decide> The unconnected minima in the chain and their distances are:
    17       15.45     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 17_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3619 Dev= 0.93% S= 17.87 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   7.87

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     678 steps. Energy=    -531.9454635       time=       1.68
 Minus side of path:                     631 steps. Energy=    -533.9123189       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9454635 0.94007         -531.0053905  2.9069         -533.9123189  14.640  12.338   1.758  60.874
        *NEW* (Placed in 23)                                    Known (#17)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3768.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.35    12 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 1.7122 Dev= 8.49% S= 22.75 time= 37.13
 Following    3 images are candidates for TS:    1    9   17  
 Converged to TS (number of iterations):         29
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         49
 DNEB run yielded 2 true transition state(s) time=  31.24
 isnewts> transition state is the same as number        2 energy=     -533.0897287449
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        6 energy=     -532.1968861378
 tryconnect> Will not repeat search for TS      2 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     3883.5    
 decide> The unconnected minima in the chain and their distances are:
     4       12.48     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 805 RMS= 0.5858 Dev= 4.89% S= 18.02 time= 37.14
 Following    3 images are candidates for TS:    3    9   17  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         13
 DNEB run yielded 3 true transition state(s) time=  14.17
 isnewts> transition state is the same as number        9 energy=     -530.3648557028
 tryconnect> Will not repeat search for TS      1 same as TS      9
 isnewts> transition state is the same as number       20 energy=     -527.0131904308
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     647 steps. Energy=    -536.4490034       time=       1.60
 Minus side of path:                     596 steps. Energy=    -539.6232379       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -536.4490034  3.1825         -533.2664995  6.3567         -539.6232379  13.330   9.412   3.719  28.771
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     631 steps. Energy=    -535.7894876       time=       1.54
 Minus side of path:                     627 steps. Energy=    -535.7943745       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.7894876  8.7763         -527.0131904  8.7812         -535.7943745   2.465   1.725  95.178   1.124
        Known (#6)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 25 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4189.7    
 decide> The unconnected minima in the chain and their distances are:
     9       16.12     3 
 

 tryconnect> 140-iteration DNEB run for minima 3_S and 9_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 216 RMS= 3.4387 Dev= 1.44% S= 55.08 time= 1.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.38

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     643 steps. Energy=    -532.9678843       time=       1.58
 Minus side of path:                     619 steps. Energy=    -533.3594693       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.9678843  2.1160         -530.8518709  2.5076         -533.3594693  19.344  18.649   6.795  15.747
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 27 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     2412.7    
 decide> The unconnected minima in the chain and their distances are:
    17       11.30    26    27        9.90    16 
 

 tryconnect> 105-iteration DNEB run for minima 17_F and 26_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5871 Dev= 0.36% S= 12.20 time= 0.74
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   8.75

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     596 steps. Energy=    -533.7743333       time=       1.45
 Minus side of path:                     633 steps. Energy=    -533.9123189       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7743333 0.13875         -533.6355798 0.27674         -533.9123189   6.835   5.563   6.731  15.895
        *NEW* (Placed in 28)                                    Known (#17)
 Unconnected minimum 28 found its way to F set.

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     613 steps. Energy=    -533.7743333       time=       1.50
 Minus side of path:                     599 steps. Energy=    -532.9678843       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7743333 0.86264         -532.9116900 0.56194E-01     -532.9678843   8.292   7.999   8.030  13.326
        Known (#28)                                             Known (#26)
 Unconnected minimum 26 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 16_S and 27_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3093 Dev= 0.10% S= 10.30 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.96

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     601 steps. Energy=    -534.3598594       time=       1.46
 Minus side of path:                     568 steps. Energy=    -533.3594693       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3598594  1.2670         -533.0928914 0.26658         -533.3594693   7.908   7.591   6.964  15.365
        *NEW* (Placed in 29)                                    Known (#27)
 Unconnected minimum 29 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 29 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     200.00    
 decide> The unconnected minima in the chain and their distances are:
    29        5.85    16 
 

 tryconnect> 70-iteration DNEB run for minima 16_S and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0858 Dev= 0.02% S= 5.88 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.59

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     656 steps. Energy=    -534.3598594       time=       1.62
 Minus side of path:                     605 steps. Energy=    -533.8972100       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3598594 0.53350         -533.8263618 0.70848E-01     -533.8972100   6.148   5.848   1.938  55.225
        Known (#29)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -529.7361639  3.0882        -526.6480103  3.7462        -530.3942167  28.843  25.804   3.689  29.003
   9     -530.3942167 0.29361E-01    -530.3648557  2.6667        -533.0315202   6.584   6.126   9.507  11.255
  22     -533.0315202  8.3419        -524.6896494  9.2076        -533.8972100  36.158  23.043   4.955  21.594
  38     -533.8972100 0.70848E-01    -533.8263618 0.53350        -534.3598594   6.148   5.848   1.938  55.225
  37     -534.3598594  1.2670        -533.0928914 0.26658        -533.3594693   7.908   7.591   6.964  15.365
  34     -533.3594693  2.5076        -530.8518709  2.1160        -532.9678843  19.344  18.649   6.795  15.747
  36     -532.9678843 0.56194E-01    -532.9116900 0.86264        -533.7743333   8.292   7.999   8.030  13.326
  35     -533.7743333 0.13875        -533.6355798 0.27674        -533.9123189   6.835   5.563   6.731  15.895
  23     -533.9123189 0.33340        -533.5789226 0.92632        -534.5052450  13.954  12.702   2.076  51.532
  21     -534.5052450  5.0094        -529.4958635  7.1851        -536.6809849  27.808  22.694   5.137  20.829
   8     -536.6809849  8.7195        -527.9614747  8.5793        -536.5407357  11.000  10.053   4.455  24.017
  14     -536.5407357  8.5178        -528.0229587  8.5302        -536.5531285   5.056   4.031  14.448   7.406
  16     -536.5531285  1.0344        -535.5187726 0.18872E-01    -535.5376447   9.044   8.871   3.668  29.173
   7     -535.5376447 0.63993E-01    -535.4736518 0.31584        -535.7894876  11.496  11.377   6.420  16.666
  20     -535.7894876  8.7763        -527.0131904  8.7812        -535.7943745   2.465   1.725  95.158   1.124
   2     -535.7943745  2.7046        -533.0897287 0.28749E-01    -533.1184775   6.580   5.996  10.237  10.452

 Number of TS in the path       =     16
 Number of cycles               =     32

 Elapsed time=                              1154.32
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            388336 time=         772.57 %= 66.9
 OPTIM> # of energy+gradient+Hessian calls=      3500 time=         186.70 %= 16.2
