
 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 05/27/2012 at 22:13:08
  [-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> Constraint potential parameters read from file congeom.dat
 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -535.5404266     RMS force=    0.8451572902E-06
 OPTIM> Final energy  =    -537.3080266     RMS force=    0.8805576997E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      63.95138408    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4956.7    
 decide> The unconnected minima in the chain and their distances are:
     2       16.99     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    80
 intlbfgs> Backtracking      2 steps, current active atoms=    92
 intlbfgs> Backtracking      3 steps, current active atoms=    92
 intlbfgs> Backtracking      4 steps, current active atoms=    90
 intlbfgs> Backtracking      5 steps, current active atoms=    98
 intlbfgs> Backtracking      6 steps, current active atoms=    98
 intlbfgs> Backtracking      7 steps, current active atoms=    96
 intlbfgs> Backtracking      8 steps, current active atoms=    99
 intlbfgs> Backtracking      9 steps, current active atoms=    96
 intlbfgs> Backtracking     10 steps, current active atoms=    94
 intlbfgs> Backtracking     11 steps, current active atoms=    95
 intlbfgs> Backtracking     12 steps, current active atoms=   104
 intlbfgs> Backtracking     13 steps, current active atoms=   105
 intlbfgs> Backtracking     14 steps, current active atoms=    97
 intlbfgs> Backtracking     11 steps, current active atoms=   105
 intlbfgs> Backtracking     12 steps, current active atoms=   105
 intlbfgs> Backtracking     13 steps, current active atoms=    97
 intlbfgs> Backtracking     12 steps, current active atoms=    96
 intlbfgs> Backtracking     12 steps, current active atoms=   105
 intlbfgs> Backtracking     13 steps, current active atoms=   104
 intlbfgs> Backtracking     14 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   103
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   103
 intlbfgs> Backtracking     14 steps, current active atoms=   106
 intlbfgs> Backtracking     15 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=    90
 intlbfgs> Backtracking      1 steps, current active atoms=    95
 intlbfgs> Backtracking      2 steps, current active atoms=    96
 intlbfgs> Backtracking      3 steps, current active atoms=   103
 intlbfgs> Backtracking      4 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   104
 intlbfgs> Backtracking      6 steps, current active atoms=   100
 intlbfgs> Backtracking      7 steps, current active atoms=    95
 intlbfgs> Backtracking      8 steps, current active atoms=    91
 intlbfgs> Backtracking      9 steps, current active atoms=   105
 intlbfgs> Backtracking     10 steps, current active atoms=   104
 intlbfgs> Backtracking     11 steps, current active atoms=   101
 intlbfgs> Backtracking     12 steps, current active atoms=   101
 intlbfgs> Backtracking     13 steps, current active atoms=   106
 intlbfgs> Backtracking     14 steps, current active atoms=    98
 intlbfgs> Backtracking     12 steps, current active atoms=   103
 intlbfgs> Backtracking     13 steps, current active atoms=   101
 intlbfgs> Backtracking     14 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=    91
 intlbfgs> Backtracking      4 steps, current active atoms=    85
 intlbfgs> Backtracking      5 steps, current active atoms=    94
 intlbfgs> Backtracking      6 steps, current active atoms=    92
 intlbfgs> Backtracking      7 steps, current active atoms=   103
 intlbfgs> Backtracking      8 steps, current active atoms=   100
 intlbfgs> Backtracking      9 steps, current active atoms=   104
 intlbfgs> Backtracking     10 steps, current active atoms=   101
 intlbfgs> Backtracking     11 steps, current active atoms=   103
 intlbfgs> Backtracking     12 steps, current active atoms=   102
 intlbfgs> Backtracking     13 steps, current active atoms=   102
 intlbfgs> Backtracking     14 steps, current active atoms=   103
 intlbfgs> Backtracking     15 steps, current active atoms=    95
 intlbfgs> Backtracking      8 steps, current active atoms=   104
 intlbfgs> Backtracking      9 steps, current active atoms=   106
 intlbfgs> Backtracking     10 steps, current active atoms=   106
 intlbfgs> Backtracking     11 steps, current active atoms=   106
 intlbfgs> Backtracking     12 steps, current active atoms=   105
 intlbfgs> Backtracking     13 steps, current active atoms=   103
 intlbfgs> Backtracking     14 steps, current active atoms=   106
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   104
 intlbfgs> Backtracking     14 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   102
 intlbfgs> Backtracking     14 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=    89
 intlbfgs> Backtracking      1 steps, current active atoms=   104
 intlbfgs> Backtracking      2 steps, current active atoms=   106
 intlbfgs> Backtracking      3 steps, current active atoms=   105
 intlbfgs> Backtracking      4 steps, current active atoms=   107
 intlbfgs> Backtracking      5 steps, current active atoms=   105
 intlbfgs> Backtracking      6 steps, current active atoms=   104
 intlbfgs> Backtracking      7 steps, current active atoms=   101
 intlbfgs> Backtracking      8 steps, current active atoms=   104
 intlbfgs> Backtracking      9 steps, current active atoms=   104
 intlbfgs> Backtracking     10 steps, current active atoms=   100
 intlbfgs> Backtracking     11 steps, current active atoms=   104
 intlbfgs> Backtracking     12 steps, current active atoms=   104
 intlbfgs> Backtracking     13 steps, current active atoms=   103
 intlbfgs> Backtracking     14 steps, current active atoms=   101
 intlbfgs> Backtracking     15 steps, current active atoms=   101
 intlbfgs> Backtracking     14 steps, current active atoms=   103
 intlbfgs> Backtracking     15 steps, current active atoms=   100
 intlbfgs> Backtracking     13 steps, current active atoms=   103
 intlbfgs> Backtracking     14 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=    91
 intlbfgs> Backtracking      4 steps, current active atoms=   107
 intlbfgs> Backtracking      5 steps, current active atoms=   105
 intlbfgs> Backtracking      6 steps, current active atoms=   101
 intlbfgs> Backtracking      7 steps, current active atoms=   105
 intlbfgs> Backtracking      8 steps, current active atoms=   105
 intlbfgs> Backtracking      9 steps, current active atoms=   104
 intlbfgs> Backtracking     10 steps, current active atoms=   103
 intlbfgs> Backtracking     11 steps, current active atoms=   106
 intlbfgs> Backtracking     12 steps, current active atoms=   105
 intlbfgs> Backtracking     13 steps, current active atoms=   106
 intlbfgs> Backtracking     14 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   103
 intlbfgs> Backtracking     14 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   100
 intlbfgs> Backtracking     11 steps, current active atoms=   105
 intlbfgs> Backtracking     12 steps, current active atoms=   106
 intlbfgs> Backtracking     13 steps, current active atoms=    95
 intlbfgs> Backtracking     10 steps, current active atoms=   105
 intlbfgs> Backtracking     11 steps, current active atoms=   105
 intlbfgs> Backtracking     12 steps, current active atoms=   106
 intlbfgs> Backtracking     13 steps, current active atoms=   106
 intlbfgs> Backtracking     14 steps, current active atoms=   106
 intlbfgs> Backtracking     15 steps, current active atoms=   107
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=    92
 intlbfgs> Backtracking      3 steps, current active atoms=   105
 intlbfgs> Backtracking      4 steps, current active atoms=   105
 intlbfgs> Backtracking      5 steps, current active atoms=   104
 intlbfgs> Backtracking      6 steps, current active atoms=   105
 intlbfgs> Backtracking      7 steps, current active atoms=   105
 intlbfgs> Backtracking      8 steps, current active atoms=   105
 intlbfgs> Backtracking      9 steps, current active atoms=   105
 intlbfgs> Backtracking     10 steps, current active atoms=   104
 intlbfgs> Backtracking     11 steps, current active atoms=   106
 intlbfgs> Backtracking     12 steps, current active atoms=   106
 intlbfgs> Backtracking     13 steps, current active atoms=   105
 intlbfgs> Backtracking     14 steps, current active atoms=   106
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   103
 intlbfgs> Backtracking     14 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   101
 intlbfgs> Backtracking     14 steps, current active atoms=   107
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   104
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   103
 intlbfgs> Backtracking     14 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> ERROR *** number of active atoms at final step=   104
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     9913.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.99     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    82
 intlbfgs> Backtracking      2 steps, current active atoms=    89
 intlbfgs> Backtracking      3 steps, current active atoms=    88
 intlbfgs> Backtracking      4 steps, current active atoms=    86
 intlbfgs> Backtracking      5 steps, current active atoms=    83
 intlbfgs> Backtracking      6 steps, current active atoms=    83
 intlbfgs> Backtracking      5 steps, current active atoms=    95
 intlbfgs> Backtracking      6 steps, current active atoms=    94
 intlbfgs> Backtracking      7 steps, current active atoms=    91
 intlbfgs> Backtracking      8 steps, current active atoms=    91
 intlbfgs> Backtracking      9 steps, current active atoms=    98
 intlbfgs> Backtracking     10 steps, current active atoms=    96
 intlbfgs> Backtracking     11 steps, current active atoms=    91
 intlbfgs> Backtracking      8 steps, current active atoms=    86
 intlbfgs> Backtracking      6 steps, current active atoms=    90
 intlbfgs> Backtracking      7 steps, current active atoms=    96
 intlbfgs> Backtracking      8 steps, current active atoms=   101
 intlbfgs> Backtracking      9 steps, current active atoms=   104
 intlbfgs> Backtracking     10 steps, current active atoms=   105
 intlbfgs> Backtracking     11 steps, current active atoms=   105
 intlbfgs> Backtracking     12 steps, current active atoms=   105
 intlbfgs> Backtracking     13 steps, current active atoms=   105
 intlbfgs> Backtracking     14 steps, current active atoms=   106
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   105
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   104
 intlbfgs> Backtracking     15 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   105
 intlbfgs> Backtracking     16 steps, current active atoms=   105
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> Backtracking     18 steps, current active atoms=   106
 intlbfgs> Backtracking     16 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   106
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> switch on true potential at step  65418 fraction=    0.990000 images=    15 time=      98.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After  65443 steps, energy/image=    -478.6663183     RMS=3.098209921     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   34.70     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 350 RMS= 0.4653 Dev= 2.98% S= 24.94 time= 7.18
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   4.84

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     659 steps. Energy=    -535.5989304       time=       1.67
 Minus side of path:                     670 steps. Energy=    -535.4681083       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5989304  5.3529         -530.2460370  5.2221         -535.4681083  21.061  13.783   9.543  11.213
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2954.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.09     3     4       10.36     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    248 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    273 steps, energy/image=    -516.2000748     RMS=1.591811951     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   18.33     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4281 Dev= 3.62% S= 20.39 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     599 steps. Energy=    -535.5989304       time=       1.48
 Minus side of path:                     618 steps. Energy=    -537.3080266       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5989304  5.2224         -530.3765484  6.9315         -537.3080266   9.313   6.948  18.082   5.917
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    98
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -522.6098234     RMS=1.485331931     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   16.85     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2398 Dev= 0.58% S= 17.35 time= 1.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.54

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     651 steps. Energy=    -534.3859111       time=       1.75
 Minus side of path:                     643 steps. Energy=    -534.3909218       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3859111  2.7189         -531.6670167  2.7239         -534.3909218  16.385  10.162  15.446   6.928
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3007.6    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     5     3       12.59     1 
 

 checkpair> Energies of the minima in the pair     2    5 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    563 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    588 steps, energy/image=    -450.4648899     RMS=9.873275657     images=   2
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   16.26     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.4102 Dev= 1.76% S= 17.11 time= 1.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.05

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     673 steps. Energy=    -537.1759323       time=       1.75
 Minus side of path:                     716 steps. Energy=    -537.3080266       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1759323  4.9430         -532.2328938  5.0751         -537.3080266  20.749  13.441   9.853  10.859
        *NEW* (Placed in 8)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    47   48 from     0.16418E-01 to     0.17673E-01 ref=     2.1470    
 checkperc> Increasing con cutoff atoms    48   50 from     0.18436E-02 to     0.18837E-02 ref=     1.3185    
 checkperc> Increasing con cutoff atoms    49   50 from     0.57446E-02 to     0.58488E-02 ref=     2.1923    
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -523.1726009     RMS=2.878442605     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   18.34     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.2760 Dev= 0.58% S= 12.98 time= 1.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     620 steps. Energy=    -535.5404266       time=       1.58
 Minus side of path:                     584 steps. Energy=    -535.5989304       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5404266 0.77489         -534.7655356 0.83339         -535.5989304  14.082  12.620   4.253  25.159
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     521.03    
 decide> The unconnected minima in the chain and their distances are:
     8        8.04     1 
 

 tryconnect> Interpolation for minima 1_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -526.0269576     RMS=1.813056890     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   9.639     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.9104 Dev= 2.43% S= 9.05 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.11

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     617 steps. Energy=    -535.6613286       time=       1.57
 Minus side of path:                     671 steps. Energy=    -538.1093457       time=       1.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.6613286  3.3816         -532.2797391  5.8296         -538.1093457   9.459   6.268  13.276   8.060
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    12   27 from     0.83140E-01 to     0.83946E-01 ref=     4.1793    
 checkperc> Increasing con cutoff atoms    50   52 from     0.39340E-02 to     0.39812E-02 ref=     1.0129    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     833.26    
 decide> The unconnected minima in the chain and their distances are:
     8        8.76    10     9        5.42     1 
 

 tryconnect> Interpolation for minima 8_F and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    88
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     21 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     46 steps, energy/image=    -512.5239876     RMS=10.56527368     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   16.07     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.3087 Dev= 1.00% S= 9.52 time= 1.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.56

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     633 steps. Energy=    -537.1759323       time=       1.62
 Minus side of path:                     691 steps. Energy=    -537.8519727       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.1759323 0.48087         -536.6950651  1.1569         -537.8519727   9.995   7.937   4.332  24.699
        Known (#8)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -529.6898736     RMS=.3293185359     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   6.504     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2479 Dev= 0.46% S= 5.60 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.00

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     560 steps. Energy=    -535.5404266       time=       1.39
 Minus side of path:                     661 steps. Energy=    -535.6613286       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.5404266 0.11087         -535.4295578 0.23177         -535.6613286   6.046   5.422  13.380   7.997
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     43.842    
 decide> The unconnected minima in the chain and their distances are:
    11        3.52    10 
 

 tryconnect> Interpolation for minima 10_S and 11_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -529.7151174     RMS=.3378609032     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   4.152     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 7.3490 Dev= 3.15% S= 4.34 time= 0.29
 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=  25.67
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     87.685    
 decide> The unconnected minima in the chain and their distances are:
    11        3.52    10 
 

 tryconnect> Interpolation for minima 10_S and 11_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -532.5300488     RMS=.4310923815     images=  15
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   4.221     Attempts, images and iterations=     1     9   315
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 315 RMS= 0.5810 Dev= 3.68% S= 4.29 time= 5.82
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.32

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     596 steps. Energy=    -538.1093457       time=       1.45
 Minus side of path:                     613 steps. Energy=    -537.8519727       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.1093457  8.4746         -529.6347579  8.2172         -537.8519727   3.899   3.523  34.574   3.095
        Known (#10)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -535.5404266 0.11087        -535.4295578 0.23177        -535.6613286   6.046   5.422  13.380   7.997
   6     -535.6613286  3.3816        -532.2797391  5.8296        -538.1093457   9.459   6.268  13.276   8.060
   9     -538.1093457  8.4746        -529.6347579  8.2172        -537.8519727   3.899   3.523  34.574   3.095
   7     -537.8519727  1.1569        -536.6950651 0.48087        -537.1759323   9.995   7.937   4.332  24.699
   4     -537.1759323  4.9430        -532.2328938  5.0751        -537.3080266  20.749  13.441   9.853  10.859

 Number of TS in the path       =      5
 Number of cycles               =      8

 Elapsed time=                               346.38
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             30916 time=          62.25 %= 18.0
 OPTIM> # of energy+gradient+Hessian calls=       625 time=          35.02 %= 10.1
