
 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 05/28/2012 at 09:26:44
  [-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=    -536.0612520     RMS force=    0.8034425853E-06
 OPTIM> Final energy  =    -534.6108661     RMS force=    0.9547585235E-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      88.59520009    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1927.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.36     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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    470 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    495 steps, energy/image=    -512.1280550     RMS=1.982736498     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   19.92     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3511 Dev= 1.66% S= 21.62 time= 1.80
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         55
 DNEB run yielded 2 true transition state(s) time=  12.20

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     635 steps. Energy=    -534.6108661       time=       1.56
 Minus side of path:                     669 steps. Energy=    -536.0612520       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6108661  4.2800         -530.3309139  5.7303         -536.0612520  12.022   7.504  22.577   4.739
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     651 steps. Energy=    -534.0086473       time=       1.64
 Minus side of path:                     646 steps. Energy=    -534.0152136       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0086473  2.7052         -531.3034214  2.7118         -534.0152136  16.848  10.174  15.591   6.863
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1005.7    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     3 
 

 checkpair> Energies of the minima in the pair     2    3 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 3_S 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> Backtracking      1 steps, current active atoms=    98
 intlbfgs> switch on true potential at step    799 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    824 steps, energy/image=    -180.2249361     RMS=155.0750931     images=   2
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   19.86     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.2464 Dev= 0.87% S= 17.52 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.59

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     657 steps. Energy=    -534.0086473       time=       1.65
 Minus side of path:                     648 steps. Energy=    -534.0152136       time=       1.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0086473  2.7110         -531.2976936  2.7175         -534.0152136  16.373  10.161  15.466   6.918
        *NEW* (Placed in 6)                                     *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      2 steps with      1 missing connections, weight=     2011.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     3 
 

 checkpair> Energies of the minima in the pair     2    3 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 3_S 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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    136 fraction=    0.990000 images=    10 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    161 steps, energy/image=    -525.8665969     RMS=3.421376682     images=   9
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   15.80     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 805 RMS= 0.1394 Dev= 2.47% S= 21.07 time= 37.54
 Following    2 images are candidates for TS:   13   17  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=   9.51

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     654 steps. Energy=    -534.0086473       time=       1.60
 Minus side of path:                     648 steps. Energy=    -534.0152136       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0086473  2.7110         -531.2976936  2.7175         -534.0152136  16.373  10.164  15.450   6.926
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     618 steps. Energy=    -534.6108661       time=       1.50
 Minus side of path:                     597 steps. Energy=    -534.6714013       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6108661  8.5068         -526.1040621  8.5673         -534.6714013   9.319   8.942   4.131  25.900
        Known (#3)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2148.1    
 decide> The unconnected minima in the chain and their distances are:
     2       12.83     8 
 

 tryconnect> Interpolation for minima 2_F and 8_S 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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    96
 intlbfgs> Backtracking      1 steps, current active atoms=    97
 intlbfgs> Backtracking      2 steps, current active atoms=    97
 intlbfgs> Backtracking      1 steps, current active atoms=    98
 intlbfgs> Backtracking      2 steps, current active atoms=   101
 intlbfgs> Backtracking      3 steps, current active atoms=   105
 intlbfgs> Backtracking      4 steps, current active atoms=   104
 intlbfgs> Backtracking      5 steps, current active atoms=   104
 intlbfgs> Backtracking      5 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   104
 intlbfgs> Backtracking      4 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   106
 intlbfgs> Backtracking      5 steps, current active atoms=   106
 intlbfgs> Backtracking      6 steps, current active atoms=   106
 intlbfgs> switch on true potential at step  21588 fraction=    0.990000 images=     3 time=       5.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After  21613 steps, energy/image=    -301.3437733     RMS=19.58668888     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   20.59     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 210 RMS= 0.3037 Dev= 0.25% S= 18.56 time= 2.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.52
 isnewts> transition state is the same as number        2 energy=     -531.3034213695
 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:                     650 steps. Energy=    -534.0086473       time=       1.58
 Minus side of path:                     645 steps. Energy=    -534.0152136       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0086473  2.7052         -531.3034214  2.7118         -534.0152136  16.848  10.178  15.572   6.871
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3854.7    
 decide> The unconnected minima in the chain and their distances are:
     2       12.36     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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    227 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    252 steps, energy/image=    -526.5039200     RMS=2.385321131     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   22.19     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.2696 Dev= 4.38% S= 24.40 time= 37.51
 Following    3 images are candidates for TS:   10   15   20  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         27
 DNEB run yielded 3 true transition state(s) time=  16.67
 isnewts> transition state is the same as number        1 energy=     -530.3309139200
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        3 energy=     -531.2976936188
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     640 steps. Energy=    -534.6108661       time=       1.55
 Minus side of path:                     672 steps. Energy=    -536.0612520       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6108661  4.2800         -530.3309139  5.7303         -536.0612520  12.023   7.512  22.607   4.733
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     644 steps. Energy=    -534.0086473       time=       1.57
 Minus side of path:                     646 steps. Energy=    -534.0152136       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0086473  2.7110         -531.2976936  2.7175         -534.0152136  16.377  10.187  15.328   6.981
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     594 steps. Energy=    -534.6714013       time=       1.43
 Minus side of path:                     621 steps. Energy=    -534.6108661       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6714013  8.5673         -526.1040621  8.5068         -534.6108661   9.319   8.942   4.131  25.899
        *NEW* (Placed in 9)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    98  101 from     0.16782E-02 to     0.17010E-02 ref=     1.4120    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1005.7    
 decide> The unconnected minima in the chain and their distances are:
     9        9.91     8 
 

 checkpair> Energies of the minima in the pair     8    9 are the same - checking distance ...

 tryconnect> Interpolation for minima 8_S and 9_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    423 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    448 steps, energy/image=    -267.7202562     RMS=135.2392059     images=   2
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   19.85     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.2480 Dev= 1.09% S= 17.42 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=  10.21

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     597 steps. Energy=    -533.7330299       time=       1.43
 Minus side of path:                     607 steps. Energy=    -534.0086473       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7330299 0.60127E-01     -533.6729032 0.33574         -534.0086473  11.514  11.401   6.349  16.852
        *NEW* (Placed in 10)                                    Known (#6)
 checkperc> Increasing con cutoff atoms    84   86 from     0.40878E-02 to     0.41476E-02 ref=     1.3426    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1474.6    
 decide> The unconnected minima in the chain and their distances are:
     2        4.96    10    10       10.98     3 
 

 tryconnect> Interpolation for minima 2_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=   101
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -528.7238773     RMS=.2339833241     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   5.619     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.1895 Dev= 2.96% S= 5.50 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.02

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     592 steps. Energy=    -533.7343956       time=       1.43
 Minus side of path:                     607 steps. Energy=    -534.6108661       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7343956 0.10763E-01     -533.7236324 0.88723         -534.6108661   4.557   4.458   5.046  21.203
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 3_S 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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    174 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    199 steps, energy/image=    -522.6893265     RMS=1.445856447     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   16.87     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1341 Dev= 1.05% S= 16.83 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.88

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     654 steps. Energy=    -534.0086473       time=       1.60
 Minus side of path:                     642 steps. Energy=    -534.0152136       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0086473  2.7052         -531.3034214  2.7118         -534.0152136  16.847  10.172  15.603   6.858
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1276.4    
 decide> The unconnected minima in the chain and their distances are:
    11       10.77     3 
 

 tryconnect> Interpolation for minima 3_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=    96
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    170 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    195 steps, energy/image=    -521.9775220     RMS=2.057921322     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      3    11 dist=   16.02     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3028 Dev= 0.95% S= 16.63 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   6.16
 isnewts> transition state is the same as number       12 energy=     -531.3034213695
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     649 steps. Energy=    -534.0086473       time=       1.62
 Minus side of path:                     644 steps. Energy=    -534.0152136       time=       1.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0086473  2.7052         -531.3034214  2.7118         -534.0152136  16.867  10.232  15.376   6.959
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1712.3    
 decide> The unconnected minima in the chain and their distances are:
    11       11.89     8 
 

 tryconnect> Interpolation for minima 8_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=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    100 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    125 steps, energy/image=    -523.7729603     RMS=1.137890507     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   17.33     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2175 Dev= 1.00% S= 17.83 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.59
 isnewts> transition state is the same as number        4 energy=     -531.2976936188
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     656 steps. Energy=    -534.0086473       time=       1.62
 Minus side of path:                     639 steps. Energy=    -534.0152136       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0086473  2.7110         -531.2976936  2.7175         -534.0152136  16.377  10.177  15.380   6.957
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1931.8    
 decide> The unconnected minima in the chain and their distances are:
    11        1.94    10    10       12.36     8 
 

 tryconnect> Interpolation for minima 10_U 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     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -527.0087924     RMS=1.116157180     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   2.750     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 70 RMS= 0.4168 Dev= 5.45% S= 2.50 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.46

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     600 steps. Energy=    -533.7343956       time=       1.51
 Minus side of path:                     605 steps. Energy=    -533.7330299       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7343956  8.7488         -524.9855611  8.7475         -533.7330299   2.660   1.939  86.245   1.241
        Known (#11)                                             Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 8_S and 10_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   103
 intlbfgs> switch on true potential at step    873 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    898 steps, energy/image=    -523.5697242     RMS=.9551345151     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   18.95     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1751 Dev= 0.65% S= 18.30 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   6.07
 isnewts> transition state is the same as number        4 energy=     -531.2976936188
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     2011.3    
 decide> The unconnected minima in the chain and their distances are:
     9        9.91     8 
 

 checkpair> Energies of the minima in the pair     8    9 are the same - checking distance ...

 tryconnect> Interpolation for minima 8_S and 9_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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    128 fraction=    0.990000 images=    10 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    153 steps, energy/image=    -526.2239882     RMS=1.280185975     images=   9
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   19.17     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      177.8970085    
 Double-ended search iterations= 805 RMS= 0.8116 Dev= 1.35% S= 16.49 time= 37.91
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         65
 DNEB run yielded 2 true transition state(s) time=  10.06
 isnewts> transition state is the same as number        5 energy=     -526.1040620630
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        3 energy=     -531.2976936188
 tryconnect> Will not repeat search for TS      2 same as TS      3

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     631 steps. Energy=    -534.6108661       time=       1.55
 Minus side of path:                     618 steps. Energy=    -534.6714013       time=       1.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6108661  8.5068         -526.1040621  8.5673         -534.6714013   9.319   8.941   4.141  25.839
        Known (#3)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2148.2    
 decide> The unconnected minima in the chain and their distances are:
     9       12.83     3 
 

 tryconnect> Interpolation for minima 3_S and 9_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    151 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    176 steps, energy/image=    -524.9093284     RMS=.7375615736     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      3     9 dist=   20.80     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.2363 Dev= 1.30% S= 20.44 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.83
 isnewts> transition state is the same as number        3 energy=     -531.2976936187
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2487.7    
 decide> The unconnected minima in the chain and their distances are:
     7       13.54     3 
 

 tryconnect> Interpolation for minima 3_S and 7_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=    85
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -527.1388264     RMS=1.136426910     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   19.28     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.1096 Dev= 0.44% S= 13.81 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.57

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     609 steps. Energy=    -534.0152136       time=       1.48
 Minus side of path:                     603 steps. Energy=    -533.7343956       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.0152136 0.34677         -533.6684445 0.65951E-01     -533.7343956  12.092  11.961   6.492  16.483
        Known (#7)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     88.827    
 decide> The unconnected minima in the chain and their distances are:
    12        4.46     3 
 

 tryconnect> Interpolation for minima 3_S and 12_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=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -528.8397036     RMS=.1302036515     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   6.590     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0872 Dev= 0.84% S= 4.47 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     598 steps. Energy=    -533.7343956       time=       1.46
 Minus side of path:                     627 steps. Energy=    -534.6108661       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7343956 0.10763E-01     -533.7236324 0.88723         -534.6108661   4.557   4.458   5.045  21.207
        Known (#12)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -536.0612520  5.7303        -530.3309139  4.2800        -534.6108661  12.022   7.504  22.577   4.739
  18     -534.6108661 0.88723        -533.7236324 0.10763E-01    -533.7343956   4.557   4.458   5.045  21.207
  17     -533.7343956 0.65951E-01    -533.6684445 0.34677        -534.0152136  12.092  11.961   6.492  16.483
   3     -534.0152136  2.7175        -531.2976936  2.7110        -534.0086473  16.373  10.161  15.466   6.918
  10     -534.0086473 0.33574        -533.6729032 0.60127E-01    -533.7330299  11.514  11.401   6.349  16.852
  15     -533.7330299  8.7475        -524.9855611  8.7488        -533.7343956   2.660   1.939  86.245   1.241
  11     -533.7343956 0.10763E-01    -533.7236324 0.88723        -534.6108661   4.557   4.458   5.046  21.203

 Number of TS in the path       =      7
 Number of cycles               =     14

 Elapsed time=                               318.43
 OPTIM> # of energy calls=                         32 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=            105961 time=         210.59 %= 66.1
 OPTIM> # of energy+gradient+Hessian calls=      1027 time=          55.55 %= 17.4
