
 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 10:00:07
  [-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=    -534.4293199     RMS force=    0.8601682588E-06
 OPTIM> Final energy  =    -530.7220740     RMS force=    0.9704368219E-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=     10053.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.58     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2105 Dev= 1.09% S= 29.72 time= 2.63
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.57

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     628 steps. Energy=    -534.4293199       time=       1.55
 Minus side of path:                     602 steps. Energy=    -532.3536434       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  4.3363         -530.0930264  2.2606         -532.3536434   8.032   7.139   8.859  12.078
        *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=     8137.3    
 decide> The unconnected minima in the chain and their distances are:
     2       19.28     4     3        9.91     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4751 Dev= 1.42% S= 21.15 time= 1.86
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  10.06

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     681 steps. Energy=    -531.6511087       time=       1.70
 Minus side of path:                     700 steps. Energy=    -531.3891910       time=       1.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6511087  1.4574         -530.1937582  1.1954         -531.3891910  20.953  18.734   4.025  26.584
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2469 Dev= 0.69% S= 15.44 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.76

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     601 steps. Energy=    -534.4293199       time=       1.67
 Minus side of path:                     610 steps. Energy=    -532.7151583       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  3.0157         -531.4136613  1.3015         -532.7151583   6.982   5.332   7.959  13.443
        Known (#3)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     4013.5    
 decide> The unconnected minima in the chain and their distances are:
     2       13.04     6     5        7.31     4     7       11.20     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1376 Dev= 0.09% S= 13.50 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  10.09

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     629 steps. Energy=    -531.3891910       time=       1.60
 Minus side of path:                     753 steps. Energy=    -534.6561164       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3891910 0.82574E-01     -531.3066171  3.3495         -534.6561164  11.911   9.166   5.250  20.381
        Known (#6)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0890 Dev= 0.04% S= 7.35 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.75

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     664 steps. Energy=    -532.3536434       time=       1.71
 Minus side of path:                     607 steps. Energy=    -531.6806307       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3536434 0.69863         -531.6550132 0.25618E-01     -531.6806307   8.622   8.304   5.651  18.933
        Known (#4)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5720 Dev= 0.47% S= 16.62 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.13
 isnewts> transition state is the same as number        3 energy=     -531.4136612562
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     593 steps. Energy=    -534.4293199       time=       1.46
 Minus side of path:                     614 steps. Energy=    -532.7151583       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  3.0157         -531.4136613  1.3015         -532.7151583   6.982   5.332   7.955  13.450
        Known (#3)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     3540.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.95     8     5        2.27     9     4       12.21     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6024 Dev= 0.72% S= 13.12 time= 0.74
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   9.89

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     885 steps. Energy=    -534.6561164       time=       2.38
 Minus side of path:                     627 steps. Energy=    -528.9808555       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6561164  5.8776         -528.7785078 0.20235         -528.9808555  21.317  19.993   2.377  45.020
        Known (#8)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0298 Dev= 0.02% S= 2.31 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=   3.10

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     611 steps. Energy=    -531.6511087       time=       1.52
 Minus side of path:                     629 steps. Energy=    -531.6806307       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6511087 0.34360E-03     -531.6507651 0.29866E-01     -531.6806307   2.411   2.269  27.828   3.845
        Known (#5)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 2.9107 Dev= 0.70% S= 18.08 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.47

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     605 steps. Energy=    -530.8676001       time=       1.50
 Minus side of path:                     639 steps. Energy=    -532.7151583       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8676001  2.2939         -528.5737034  4.1415         -532.7151583   9.076   8.158   6.763  15.821
        *NEW* (Placed in 11)                                    Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     4512.6    
 decide> The unconnected minima in the chain and their distances are:
     2       13.69    10     3        9.91     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1455 Dev= 0.61% S= 14.52 time= 1.23
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  13.25

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     679 steps. Energy=    -530.7220740       time=       1.74
 Minus side of path:                     612 steps. Energy=    -526.8466805       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7220740  4.0770         -526.6450414 0.20164         -526.8466805  25.752  24.588   5.570  19.209
        Known (#2)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 770-iteration DNEB run for minima 1_S and 3_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 770 RMS= 0.0767 Dev= 3.07% S= 20.74 time= 34.09
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.84

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     660 steps. Energy=    -532.3102578       time=       1.63
 Minus side of path:                     659 steps. Energy=    -532.3043227       time=       1.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3102578  2.6931         -529.6171175  2.6872         -532.3043227  16.680  10.184  15.469   6.917
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5523.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.95     8     5       12.82     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 8_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0230 Dev= 4.90% S= 16.53 time= 37.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   1.73

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     534 steps. Energy=    -530.7220740       time=       1.29
 Minus side of path:                     768 steps. Energy=    -534.6561164       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.7220740 0.43446         -530.2876110  4.3685         -534.6561164  13.051  12.025   3.012  35.523
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5571 Dev= 0.45% S= 18.50 time= 0.73
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.14

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     614 steps. Energy=    -532.3536434       time=       1.51
 Minus side of path:                     622 steps. Energy=    -534.4293199       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3536434  2.2606         -530.0930264  4.3363         -534.4293199   8.032   7.139   8.859  12.078
        *NEW* (Placed in 15)                                    Known (#1)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     974.18    
 decide> The unconnected minima in the chain and their distances are:
     4        9.91    15 
 

 checkpair> Energies of the minima in the pair     4   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8631 Dev= 0.96% S= 15.55 time= 0.38
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     635 steps. Energy=    -532.3536434       time=       1.57
 Minus side of path:                     625 steps. Energy=    -530.8676001       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3536434  2.7999         -529.5537631  1.3138         -530.8676001   7.390   5.536   7.295  14.669
        Known (#4)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1441.8    
 decide> The unconnected minima in the chain and their distances are:
    11       11.30    15 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 15_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 3.1052 Dev= 0.60% S= 16.77 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   9.26

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     672 steps. Energy=    -530.2341348       time=       1.71
 Minus side of path:                     666 steps. Energy=    -530.2409515       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.2341348  2.6722         -527.5619539  2.6790         -530.2409515  16.175  10.168  15.399   6.948
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1821.4    
 decide> The unconnected minima in the chain and their distances are:
     3       12.21    15 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 15_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7247 Dev= 0.26% S= 17.82 time= 0.74
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.34

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     608 steps. Energy=    -530.8676001       time=       1.60
 Minus side of path:                     632 steps. Energy=    -532.7151583       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8676001  2.2939         -528.5737034  4.1415         -532.7151583   9.076   8.158   6.763  15.823
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1125.7    
 decide> The unconnected minima in the chain and their distances are:
    11        9.91    18    19        5.33     1 
 

 checkpair> Energies of the minima in the pair    11   18 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0924 Dev= 0.69% S= 15.21 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     628 steps. Energy=    -530.8881008       time=       1.74
 Minus side of path:                     659 steps. Energy=    -530.8676001       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8881008  5.1532         -525.7348708  5.1327         -530.8676001  19.494  10.439  13.960   7.665
        *NEW* (Placed in 20)                                    Known (#18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2046 Dev= 0.66% S= 5.64 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.71

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     599 steps. Energy=    -534.4293199       time=       1.49
 Minus side of path:                     603 steps. Energy=    -532.7151583       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  3.0157         -531.4136613  1.3015         -532.7151583   6.982   5.332   7.959  13.444
        Known (#1)                                              Known (#19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     25.949    
 decide> The unconnected minima in the chain and their distances are:
    11        2.96    20 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5487 Dev= 1.39% S= 3.56 time= 0.38
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        246
 DNEB run yielded 1 true transition state(s) time=  34.36

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     553 steps. Energy=    -530.8135933       time=       1.42
 Minus side of path:                     644 steps. Energy=    -530.8881008       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8135933 0.13252E-03     -530.8134608 0.74640E-01     -530.8881008   2.641   2.610  28.748   3.722
        *NEW* (Placed in 21)                                    Known (#20)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     51.898    
 decide> The unconnected minima in the chain and their distances are:
    11        2.96    20 
 

 tryconnect> 210-iteration DNEB run for minima 11_F and 20_S using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0299 Dev= 1.49% S= 4.32 time= 2.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.51

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     610 steps. Energy=    -530.8676001       time=       1.67
 Minus side of path:                     628 steps. Energy=    -530.8881008       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.8676001  8.5053         -522.3622695  8.5258         -530.8881008   3.553   2.961  47.019   2.276
        Known (#11)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  18     -534.4293199  3.0157        -531.4136613  1.3015        -532.7151583   6.982   5.332   7.959  13.444
  16     -532.7151583  4.1415        -528.5737034  2.2939        -530.8676001   9.076   8.158   6.763  15.823
  17     -530.8676001  5.1327        -525.7348708  5.1532        -530.8881008  19.494  10.439  13.960   7.665
  20     -530.8881008  8.5258        -522.3622695  8.5053        -530.8676001   3.553   2.961  47.019   2.276
   9     -530.8676001  2.2939        -528.5737034  4.1415        -532.7151583   9.076   8.158   6.763  15.821
   3     -532.7151583  1.3015        -531.4136613  3.0157        -534.4293199   6.982   5.332   7.959  13.443
   1     -534.4293199  4.3363        -530.0930264  2.2606        -532.3536434   8.032   7.139   8.859  12.078
   5     -532.3536434 0.69863        -531.6550132 0.25618E-01    -531.6806307   8.622   8.304   5.651  18.933
   8     -531.6806307 0.29866E-01    -531.6507651 0.34360E-03    -531.6511087   2.411   2.269  27.828   3.845
   2     -531.6511087  1.4574        -530.1937582  1.1954        -531.3891910  20.953  18.734   4.025  26.584
   4     -531.3891910 0.82574E-01    -531.3066171  3.3495        -534.6561164  11.911   9.166   5.250  20.381
  12     -534.6561164  4.3685        -530.2876110 0.43446        -530.7220740  13.051  12.025   3.012  35.523

 Number of TS in the path       =     12
 Number of cycles               =     12

 Elapsed time=                               311.05
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             85015 time=         169.80 %= 54.6
 OPTIM> # of energy+gradient+Hessian calls=      1396 time=          75.68 %= 24.3
