
 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 22:16:55
  [-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=    -534.4293199     RMS force=    0.8601682588E-06
 OPTIM> Final energy  =    -530.7220740     RMS force=    0.9704368219E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      83.13005074    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     10170.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.58     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=    37
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    47
 intlbfgs> Backtracking      2 steps, current active atoms=    50
 intlbfgs> Backtracking      3 steps, current active atoms=    80
 intlbfgs> Backtracking      4 steps, current active atoms=    86
 intlbfgs> Backtracking      5 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> switch on true potential at step   1994 fraction=    0.990000 images=     3 time=       1.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   2019 steps, energy/image=     123.4822743     RMS=383.0411554     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   30.29     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1721 Dev= 4.02% S= 37.61 time= 5.86
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         84
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=  13.10

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     654 steps. Energy=    -532.3102578       time=       1.65
 Minus side of path:                     651 steps. Energy=    -532.3043227       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3102578  2.6931         -529.6171175  2.6872         -532.3043227  16.680  10.183  15.475   6.914
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    14   17 from     0.44127E-02 to     0.46780E-02 ref=     1.5291    
 checkperc> Increasing con cutoff atoms    14   18 from     0.18173E-01 to     0.18933E-01 ref=     2.4136    
 checkperc> Increasing con cutoff atoms    17   18 from     0.19324E-02 to     0.20245E-02 ref=     1.2257    
 checkperc> Increasing con cutoff atoms    17   20 from     0.14608E-01 to     0.14744E-01 ref=     2.0128    
 checkperc> Increasing con cutoff atoms    19   21 from     0.41664E-02 to     0.42405E-02 ref=     1.0134    
 checkperc> Increasing con cutoff atoms    14   18 from     0.18933E-01 to     0.18934E-01 ref=     2.4136    
 checkperc> Increasing con cutoff atoms    17   20 from     0.14744E-01 to     0.14747E-01 ref=     2.0128    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     621 steps. Energy=    -534.4293199       time=       1.54
 Minus side of path:                     618 steps. Energy=    -532.3536434       time=       1.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  4.3363         -530.0930264  2.2606         -532.3536434   8.032   7.139   8.859  12.078
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    93   94 from     0.12524E-02 to     0.13034E-02 ref=     1.4095    
 checkperc> Increasing con cutoff atoms    22   25 from     0.11276E-01 to     0.11909E-01 ref=     2.0193    
 checkperc> Increasing con cutoff atoms    36   38 from     0.36399E-02 to     0.40603E-02 ref=     1.3405    
 checkperc> Increasing con cutoff atoms    36   40 from     0.15666E-01 to     0.16524E-01 ref=     2.4948    
 checkperc> Increasing con cutoff atoms    48   49 from     0.13913E-02 to     0.14490E-02 ref=     1.2260    
 checkperc> Increasing con cutoff atoms    50   51 from     0.32105E-02 to     0.32759E-02 ref=     1.0116    
 checkperc> Increasing con cutoff atoms    59   63 from     0.13534E-01 to     0.13734E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    61   62 from     0.14512E-01 to     0.18499E-01 ref=     2.1515    
 checkperc> Increasing con cutoff atoms    72   84 from     0.52138E-01 to     0.53089E-01 ref=     2.5229    
 checkperc> Increasing con cutoff atoms    79   80 from     0.21933E-02 to     0.23116E-02 ref=     1.2259    
 checkperc> Increasing con cutoff atoms    93   94 from     0.13034E-02 to     0.13116E-02 ref=     1.4095    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     8190.4    
 decide> The unconnected minima in the chain and their distances are:
     2       19.28     6     5        9.91     1 
 

 tryconnect> Interpolation for minima 2_F and 6_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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    111 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    136 steps, energy/image=    -516.9878041     RMS=.9274983480     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   28.55     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 280 RMS= 0.7435 Dev= 3.38% S= 21.02 time= 4.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  13.30

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     625 steps. Energy=    -531.3891910       time=       1.71
 Minus side of path:                     752 steps. Energy=    -534.6561164       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3891910 0.82574E-01     -531.3066171  3.3495         -534.6561164  11.912   9.166   5.247  20.394
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    50   52 from     0.39340E-02 to     0.39383E-02 ref=     1.0129    
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> Interpolation for minima 1_S 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> Backtracking      1 steps, current active atoms=   103
 intlbfgs> switch on true potential at step    716 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    741 steps, energy/image=    -517.5662659     RMS=1.373038579     images=   2
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   15.31     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 1.2391 Dev= 0.93% S= 17.11 time= 1.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   5.76

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     597 steps. Energy=    -534.4293199       time=       1.60
 Minus side of path:                     601 steps. Energy=    -532.7151583       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  3.0157         -531.4136613  1.3015         -532.7151583   6.982   5.332   7.959  13.444
        Known (#1)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    10   15 from     0.94316E-01 to     0.98257E-01 ref=     2.6487    
 checkperc> Increasing con cutoff atoms    15   22 from     0.10655E-01 to     0.11402E-01 ref=     3.4898    
 checkperc> Increasing con cutoff atoms    17   22 from     0.12314     to     0.12762     ref=     3.0914    
 checkperc> Increasing con cutoff atoms    28   36 from     0.36198E-01 to     0.38723E-01 ref=     2.5589    
 checkperc> Increasing con cutoff atoms    45   48 from     0.35764E-02 to     0.37144E-02 ref=     1.5320    
 checkperc> Increasing con cutoff atoms    48   49 from     0.14490E-02 to     0.15588E-02 ref=     1.2260    
 checkperc> Increasing con cutoff atoms    50   51 from     0.32759E-02 to     0.33196E-02 ref=     1.0116    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     8653.1    
 decide> The unconnected minima in the chain and their distances are:
     2       19.30     5     5       11.20     9 
 

 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=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    137 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    162 steps, energy/image=    -516.2478521     RMS=1.449851655     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   23.69     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3517 Dev= 1.57% S= 23.17 time= 3.66
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=  10.24

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     704 steps. Energy=    -531.3891910       time=       2.12
 Minus side of path:                     687 steps. Energy=    -531.6511087       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.3891910  1.1954         -530.1937582  1.4574         -531.6511087  20.953  18.733   4.026  26.574
        Known (#7)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    10   15 from     0.98257E-01 to     0.10429     ref=     2.6487    
 checkperc> Increasing con cutoff atoms    17   22 from     0.12762     to     0.13339     ref=     3.0914    
 checkperc> Increasing con cutoff atoms    22   23 from     0.24263E-02 to     0.25538E-02 ref=     1.2317    
 checkperc> Increasing con cutoff atoms    39   41 from     0.78866E-01 to     0.81752E-01 ref=     2.9344    
 checkperc> Increasing con cutoff atoms    71   73 from     0.12395E-01 to     0.13379E-01 ref=     3.1379    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 9_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=    97
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     51 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     76 steps, energy/image=    -518.8878708     RMS=1.342344804     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   16.52     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 0.4840 Dev= 2.00% S= 17.12 time= 1.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.55

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     646 steps. Energy=    -532.7151583       time=       1.62
 Minus side of path:                     633 steps. Energy=    -532.7255507       time=       1.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7151583  5.1252         -527.5899567  5.1356         -532.7255507  17.988  10.575  13.361   8.008
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    28   36 from     0.38723E-01 to     0.38851E-01 ref=     2.5589    
 checkperc> Increasing con cutoff atoms    45   48 from     0.37144E-02 to     0.38278E-02 ref=     1.5320    
 checkperc> Increasing con cutoff atoms    50   51 from     0.33196E-02 to     0.33478E-02 ref=     1.0116    
 checkperc> Increasing con cutoff atoms    79   80 from     0.23116E-02 to     0.23292E-02 ref=     1.2259    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     2303.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.95     8    10        7.31     6     5        5.33    11    12        3.55     9 
 

 tryconnect> Interpolation for minima 2_F and 8_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=    71
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -525.3819554     RMS=.4156660597     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   14.65     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.1938 Dev= 1.47% S= 13.25 time= 1.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.36

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     767 steps. Energy=    -534.6561164       time=       2.32
 Minus side of path:                     541 steps. Energy=    -530.7220740       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6561164  4.3685         -530.2876110 0.43446         -530.7220740  13.049  12.024   3.016  35.480
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 6_U 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=    95
 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=    -526.3297855     RMS=.1871847257     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   14.34     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1611 Dev= 0.21% S= 7.36 time= 1.19
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.23

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     609 steps. Energy=    -531.6806307       time=       1.63
 Minus side of path:                     650 steps. Energy=    -532.3536434       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6806307 0.25618E-01     -531.6550132 0.69863         -532.3536434   8.622   8.304   5.652  18.931
        *NEW* (Placed in 13)                                    Known (#6)
 checkperc> Increasing con cutoff atoms    10   15 from     0.10429     to     0.10469     ref=     2.6487    
 checkperc> Increasing con cutoff atoms    17   22 from     0.13339     to     0.13428     ref=     3.0914    
 checkperc> Increasing con cutoff atoms    39   41 from     0.81752E-01 to     0.81788E-01 ref=     2.9344    
 checkperc> Increasing con cutoff atoms    61   64 from     0.14703E-01 to     0.15521E-01 ref=     3.0462    
 checkperc> Increasing con cutoff atoms    71   73 from     0.13379E-01 to     0.13440E-01 ref=     3.1379    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 11_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=   105
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -526.0721140     RMS=1.775305596     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      5    11 dist=   6.369     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 5.0288 Dev= 2.80% S= 5.72 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.03

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     587 steps. Energy=    -534.4293199       time=       1.65
 Minus side of path:                     609 steps. Energy=    -532.7151583       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4293199  3.0157         -531.4136613  1.3015         -532.7151583   6.982   5.332   7.959  13.443
        Known (#5)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_S and 12_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=   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=    -519.7893199     RMS=13.19912277     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   11.82     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 1.4272 Dev= 2.24% S= 4.15 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.70

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     597 steps. Energy=    -532.7255507       time=       1.45
 Minus side of path:                     609 steps. Energy=    -532.7151583       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7255507  8.4883         -524.2372090  8.4779         -532.7151583   3.914   3.546  34.366   3.114
        Known (#12)                                             Known (#9)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     11.719    
 decide> The unconnected minima in the chain and their distances are:
    10        2.27    13 
 

 tryconnect> Interpolation for minima 10_F and 13_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=   106
 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=    -524.9283437     RMS=4.295792118     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   10.92     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 0.1507 Dev= 1.84% S= 2.31 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.45

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     641 steps. Energy=    -531.6806307       time=       1.60
 Minus side of path:                     603 steps. Energy=    -531.6511087       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6806307 0.29866E-01     -531.6507651 0.34360E-03     -531.6511087   2.411   2.269  27.807   3.848
        Known (#13)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -534.4293199  3.0157        -531.4136613  1.3015        -532.7151583   6.982   5.332   7.959  13.444
  10     -532.7151583  8.4779        -524.2372090  8.4883        -532.7255507   3.914   3.546  34.366   3.114
   6     -532.7255507  5.1356        -527.5899567  5.1252        -532.7151583  17.988  10.575  13.361   8.008
   9     -532.7151583  1.3015        -531.4136613  3.0157        -534.4293199   6.982   5.332   7.959  13.443
   2     -534.4293199  4.3363        -530.0930264  2.2606        -532.3536434   8.032   7.139   8.859  12.078
   8     -532.3536434 0.69863        -531.6550132 0.25618E-01    -531.6806307   8.622   8.304   5.652  18.931
  11     -531.6806307 0.29866E-01    -531.6507651 0.34360E-03    -531.6511087   2.411   2.269  27.807   3.848
   5     -531.6511087  1.4574        -530.1937582  1.1954        -531.3891910  20.953  18.733   4.026  26.574
   3     -531.3891910 0.82574E-01    -531.3066171  3.3495        -534.6561164  11.912   9.166   5.247  20.394
   7     -534.6561164  4.3685        -530.2876110 0.43446        -530.7220740  13.049  12.024   3.016  35.480

 Number of TS in the path       =     10
 Number of cycles               =      5

 Elapsed time=                               129.88
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             32474 time=          65.77 %= 50.6
 OPTIM> # of energy+gradient+Hessian calls=       555 time=          31.58 %= 24.3
