
 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 22:16:38
  [-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=    -531.8112854     RMS force=    0.9712705850E-06
 OPTIM> Final energy  =    -532.3417630     RMS force=    0.7752295266E-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      93.48879119    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1985.8    
 decide> The unconnected minima in the chain and their distances are:
     2       12.48     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=    87
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=    -513.0137918     RMS=1.463274786     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   19.46     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.2942 Dev= 2.03% S= 19.60 time= 1.88
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.53

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     584 steps. Energy=    -532.7017204       time=       1.62
 Minus side of path:                     598 steps. Energy=    -531.8112854       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204  3.2383         -529.4634279  2.3479         -531.8112854   9.778   6.858  10.881   9.834
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    94   98 from     0.21809E-02 to     0.25779E-02 ref=     2.4439    
 checkperc> Increasing con cutoff atoms    94   99 from     0.79054E-02 to     0.86506E-02 ref=     3.6878    
 checkperc> Increasing con cutoff atoms    95   99 from     0.11267E-01 to     0.11434E-01 ref=     4.5640    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14776E-02 to     0.15065E-02 ref=     1.4123    
 checkperc> Increasing con cutoff atoms    96   99 from     0.10281E-01 to     0.10470E-01 ref=     2.4052    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1372.3    
 decide> The unconnected minima in the chain and their distances are:
     2       11.01     3 
 

 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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    162 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    187 steps, energy/image=    -518.0476461     RMS=1.829529385     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   16.82     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 3.9648 Dev= 1.80% S= 18.70 time= 1.88
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  10.35

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     585 steps. Energy=    -532.7953407       time=       1.46
 Minus side of path:                     678 steps. Energy=    -533.5897686       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7953407 0.41094         -532.3843982  1.2054         -533.5897686  14.176  12.917   2.097  51.026
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms     1    2 from     0.42923E-03 to     0.43110E-03 ref=     1.0082    
 checkperc> Increasing con cutoff atoms    74   84 from     0.60531E-02 to     0.63542E-02 ref=     1.5482    
 checkperc> Increasing con cutoff atoms    84   86 from     0.40475E-02 to     0.47687E-02 ref=     1.3424    
 checkperc> Increasing con cutoff atoms    88   93 from     0.28096E-01 to     0.35769E-01 ref=     2.5960    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.80006E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.86150E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    88  107 from     0.91406E-02 to     0.11052E-01 ref=     2.4050    
 checkperc> Increasing con cutoff atoms     4    8 from     0.37656E-01 to     0.41488E-01 ref=     2.7089    
 checkperc> Increasing con cutoff atoms     5    9 from     0.97192E-02 to     0.10526E-01 ref=     2.3957    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2062.1    
 decide> The unconnected minima in the chain and their distances are:
     2       12.22     4     4        5.82     3 
 

 tryconnect> Interpolation for minima 2_F 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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    142 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    167 steps, energy/image=    -516.6738495     RMS=1.034425453     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   19.62     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.3866 Dev= 1.27% S= 19.36 time= 1.85
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   8.66

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     660 steps. Energy=    -532.6757779       time=       1.79
 Minus side of path:                     645 steps. Energy=    -532.7953407       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6757779 0.50545         -532.1703286 0.62501         -532.7953407  16.090  14.004   2.633  40.645
        *NEW* (Placed in 6)                                     Known (#4)
 checkperc> Increasing con cutoff atoms     4    5 from     0.34424E-02 to     0.34504E-02 ref=     2.0639    
 checkperc> Increasing con cutoff atoms    88   89 from     0.84868E-03 to     0.91141E-03 ref=     1.0896    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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     72 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     97 steps, energy/image=    -525.8541488     RMS=.9242531515     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   8.191     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.6367 Dev= 0.87% S= 6.51 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.30

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     594 steps. Energy=    -532.7967536       time=       1.50
 Minus side of path:                     552 steps. Energy=    -532.7386085       time=       1.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7967536 0.12744         -532.6693145 0.69294E-01     -532.7386085   5.060   4.531  18.525   5.776
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms     1    2 from     0.43110E-03 to     0.46373E-03 ref=     1.0082    
 checkperc> Increasing con cutoff atoms    53   55 from     0.48263E-02 to     0.50208E-02 ref=     1.3415    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1459.8    
 decide> The unconnected minima in the chain and their distances are:
     2       11.21     8     8        2.65     3 
 

 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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    95
 intlbfgs> switch on true potential at step    340 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    365 steps, energy/image=    -516.9949669     RMS=1.606462948     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   17.60     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2245 Dev= 1.47% S= 19.18 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  15.42

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     497 steps. Energy=    -534.9361659       time=       1.31
 Minus side of path:                     531 steps. Energy=    -534.9493485       time=       1.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.9361659 0.23454E-02     -534.9338205 0.15528E-01     -534.9493485   0.837   0.837  10.180  10.511
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     2    4 from     0.26815E-02 to     0.33346E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms     2    5 from     0.30562E-02 to     0.37163E-02 ref=     2.0610    
 checkperc> Increasing con cutoff atoms    72   84 from     0.52138E-01 to     0.52365E-01 ref=     2.5229    
 checkperc> Increasing con cutoff atoms     2    4 from     0.33346E-02 to     0.33612E-02 ref=     1.6377    
 checkperc> Increasing con cutoff atoms    72   84 from     0.52365E-01 to     0.53738E-01 ref=     2.5229    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S 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=   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=    -527.0799581     RMS=.2564433392     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   3.389     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.5105 Dev= 1.71% S= 3.17 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.47

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     587 steps. Energy=    -532.7017204       time=       1.68
 Minus side of path:                     572 steps. Energy=    -532.7553064       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204 0.98662E-01     -532.6030581 0.15225         -532.7553064   5.148   4.588  18.936   5.651
        Known (#3)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms     1    2 from     0.46373E-03 to     0.46478E-03 ref=     1.0082    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1728.4    
 decide> The unconnected minima in the chain and their distances are:
     2       11.90    11 
 

 tryconnect> Interpolation for minima 2_F and 11_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=    86
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    147 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    172 steps, energy/image=    -515.4447033     RMS=1.881359843     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   18.10     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2921 Dev= 2.36% S= 19.04 time= 1.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=  10.96

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     632 steps. Energy=    -532.7953407       time=       1.81
 Minus side of path:                     664 steps. Energy=    -532.6757779       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7953407 0.62501         -532.1703286 0.50545         -532.6757779  16.090  14.004   2.633  40.644
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     1410.3    
 decide> The unconnected minima in the chain and their distances are:
     2        7.24    12    12        9.91     4     4        1.31     7     7        2.80    11 
 

 tryconnect> Interpolation for minima 2_F 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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -525.3844849     RMS=1.798387364     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   9.023     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6799 Dev= 0.47% S= 7.91 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   8.31

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     637 steps. Energy=    -532.5677872       time=       1.57
 Minus side of path:                     736 steps. Energy=    -532.7017204       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872 0.13631         -532.4314791 0.27024         -532.7017204  10.031   8.378   2.929  36.536
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    99  103 from     0.83969E-02 to     0.85820E-02 ref=     3.6877    
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     4   12 are the same - checking distance ...

 tryconnect> Interpolation for minima 4_U 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=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    695 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    720 steps, energy/image=    -348.4494150     RMS=27.85210968     images=   2
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      4    12 dist=   19.85     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2361 Dev= 1.73% S= 17.18 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.18

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     569 steps. Energy=    -532.7492455       time=       1.40
 Minus side of path:                     617 steps. Energy=    -533.2366557       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7492455 0.18285         -532.5663929 0.67026         -533.2366557   8.933   8.522   2.413  44.343
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    84   86 from     0.47687E-02 to     0.51830E-02 ref=     1.3424    
 checkperc> Increasing con cutoff atoms     4    8 from     0.41488E-01 to     0.45638E-01 ref=     2.7089    
 checkperc> Increasing con cutoff atoms    39   40 from     0.13509E-01 to     0.13622E-01 ref=     2.1369    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 7_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=   107
 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=    -527.4416203     RMS=.5785013911E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   1.745     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0095 Dev= 0.55% S= 1.31 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.05

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     547 steps. Energy=    -532.7967536       time=       1.32
 Minus side of path:                     546 steps. Energy=    -532.7953407       time=       1.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7967536 0.66401E-02     -532.7901135 0.52273E-02     -532.7953407   1.316   1.307  11.315   9.457
        Known (#7)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 7_U and 11_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     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -523.7471088     RMS=3.809878882     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   11.49     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.5718 Dev= 2.58% S= 3.32 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.21

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     576 steps. Energy=    -532.7967536       time=       1.38
 Minus side of path:                     573 steps. Energy=    -532.7553064       time=       1.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7967536  8.1213         -524.6754457  8.0799         -532.7553064   3.179   2.799  46.249   2.314
        Known (#7)                                              Known (#11)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1116.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    15    15        9.91     3 
 

 tryconnect> Interpolation for minima 2_F and 15_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=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -526.6108404     RMS=.3290509044     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      2    15 dist=   5.625     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.6200 Dev= 0.82% S= 5.03 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.80
 isnewts> transition state is the same as number        8 energy=     -532.4314790726
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     640 steps. Energy=    -532.5677872       time=       1.56
 Minus side of path:                     719 steps. Energy=    -532.7017204       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.5677872 0.13631         -532.4314791 0.27024         -532.7017204  10.031   8.378   2.929  36.526
        Known (#14)                                             Known (#15)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3   15 are the same - checking distance ...

 tryconnect> Interpolation for minima 3_S and 15_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    788 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    813 steps, energy/image=    -338.4286132     RMS=31.88828092     images=   2
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      3    15 dist=   19.82     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2838 Dev= 1.83% S= 17.51 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=   8.70
 isnewts> transition state is the same as number        2 energy=     -532.3843982150
 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:                     586 steps. Energy=    -532.7953407       time=       1.41
 Minus side of path:                     693 steps. Energy=    -533.5897686       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7953407 0.41094         -532.3843982  1.2054         -533.5897686  14.177  12.917   2.097  51.034
        Known (#4)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1300.7    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    15    15       10.17     8 
 

 tryconnect> Interpolation for minima 2_F and 15_U 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=   100
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -526.6151301     RMS=.2920967874     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      2    15 dist=   13.20     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0161 Dev= 6.15% S= 7.87 time= 37.66
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.48
 isnewts> transition state is the same as number        8 energy=     -532.4314790726
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> Interpolation for minima 8_S and 15_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    143 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    168 steps, energy/image=    -520.3011602     RMS=1.228477400     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      8    15 dist=   15.82     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4136 Dev= 2.26% S= 16.36 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        164
 DNEB run yielded 1 true transition state(s) time=  16.49

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     602 steps. Energy=    -532.4881737       time=       1.46
 Minus side of path:                     591 steps. Energy=    -532.5384252       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.4881737 0.26884E-01     -532.4612898 0.77135E-01     -532.5384252   5.350   5.282   3.257  32.856
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms    74   76 from     0.63080E-02 to     0.65227E-02 ref=     1.5437    
 checkperc> Increasing con cutoff atoms    40   54 from     0.15536E-01 to     0.18656E-01 ref=     2.4150    
 checkperc> Increasing con cutoff atoms    40   56 from     0.52200E-01 to     0.56894E-01 ref=     2.6011    
 checkperc> Increasing con cutoff atoms    42   53 from     0.45833E-01 to     0.45836E-01 ref=     2.5561    
 checkperc> Increasing con cutoff atoms    53   56 from     0.13313E-01 to     0.15193E-01 ref=     2.0298    
 checkperc> Increasing con cutoff atoms    53   58 from     0.67373E-01 to     0.72864E-01 ref=     2.6663    
 checkperc> Increasing con cutoff atoms    72   84 from     0.53738E-01 to     0.54228E-01 ref=     2.5229    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     1344.9    
 decide> The unconnected minima in the chain and their distances are:
     2        6.76    16    16        3.08    12    13        9.91     6 
 

 tryconnect> Interpolation for minima 2_F and 16_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -525.9967424     RMS=.5240521447     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      2    16 dist=   14.87     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.3015 Dev= 3.26% S= 7.19 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.17
 isnewts> transition state is the same as number        8 energy=     -532.4314790726
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> Interpolation for minima 12_U and 16_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     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -524.4132425     RMS=.5016256566     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     12    16 dist=   11.84     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.2637 Dev= 3.40% S= 3.60 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.53

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     584 steps. Energy=    -532.7967536       time=       1.40
 Minus side of path:                     591 steps. Energy=    -532.7553064       time=       1.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7967536  8.1213         -524.6754457  8.0799         -532.7553064   3.179   2.799  46.245   2.314
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     6   13 are the same - checking distance ...

 tryconnect> Interpolation for minima 6_S and 13_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=   100
 intlbfgs> Backtracking      2 steps, current active atoms=   101
 intlbfgs> switch on true potential at step   1354 fraction=    0.990000 images=     2 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1379 steps, energy/image=    -333.1141064     RMS=98.69552421     images=   2
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      6    13 dist=   18.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.2791 Dev= 2.68% S= 16.97 time= 1.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   7.26

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     618 steps. Energy=    -533.5883996       time=       1.49
 Minus side of path:                     612 steps. Energy=    -533.7349788       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5883996  3.2634         -530.3249989  3.4100         -533.7349788  14.625  10.772  13.684   7.820
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 checkperc> Increasing con cutoff atoms     1    7 from     0.46312E-02 to     0.54977E-02 ref=     2.1161    
 checkperc> Increasing con cutoff atoms     2    7 from     0.27080E-01 to     0.32664E-01 ref=     2.3997    
 checkperc> Increasing con cutoff atoms     3    7 from     0.25822E-01 to     0.29549E-01 ref=     2.4189    
 checkperc> Increasing con cutoff atoms     4    6 from     0.26180E-01 to     0.30263E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    8 from     0.45638E-01 to     0.62958E-01 ref=     2.7089    
 checkperc> Increasing con cutoff atoms     5    9 from     0.10526E-01 to     0.11275E-01 ref=     2.3957    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 23 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     644.59    
 decide> The unconnected minima in the chain and their distances are:
     2        6.58    21    20        1.31    12    13        7.05    23    22        1.72     5 
 

 tryconnect> Interpolation for minima 2_F and 21_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=    94
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     58 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     83 steps, energy/image=    -526.4573703     RMS=.3471458335     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima      2    21 dist=   8.242     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.4385 Dev= 0.55% S= 6.93 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.20
 isnewts> transition state is the same as number        8 energy=     -532.4314790727
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> Interpolation for minima 12_U and 20_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=   107
 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=    -527.4454285     RMS=.5001485168E-01 images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     12    20 dist=   1.591     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0073 Dev= 0.21% S= 1.31 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.38

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     541 steps. Energy=    -532.7967536       time=       1.29
 Minus side of path:                     544 steps. Energy=    -532.7953407       time=       1.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7967536 0.66401E-02     -532.7901135 0.52273E-02     -532.7953407   1.316   1.307  11.314   9.457
        Known (#20)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 13_U and 23_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     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -523.0292500     RMS=5.575129061     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima     13    23 dist=   14.36     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.3250 Dev= 1.09% S= 7.27 time= 1.14
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.62

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     562 steps. Energy=    -532.6757779       time=       1.33
 Minus side of path:                     612 steps. Energy=    -533.3618362       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6757779 0.10288E-01     -532.6654902 0.69635         -533.3618362   3.479   3.367   7.584  14.109
        Known (#13)                                             *NEW* (Placed in 24)
 checkperc> Increasing con cutoff atoms     5    9 from     0.11275E-01 to     0.11550E-01 ref=     2.3957    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S and 22_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     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -528.1235492     RMS=.3530037968     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      5    22 dist=   3.852     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.5343 Dev= 2.56% S= 2.25 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.46

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     602 steps. Energy=    -533.5883996       time=       1.45
 Minus side of path:                     622 steps. Energy=    -533.7349788       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5883996  8.4608         -525.1275606  8.6074         -533.7349788   5.639   5.009   6.845  15.631
        Known (#22)                                             *NEW* (Placed in 25)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 25 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     509.76    
 decide> The unconnected minima in the chain and their distances are:
     2        7.06    20    24        5.28    23    22        1.72     5 
 

 tryconnect> Interpolation for minima 2_F and 20_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     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -480.8625267     RMS=27.45840550     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      2    20 dist=   14.99     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.8183 Dev= 2.10% S= 8.12 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.77
 isnewts> transition state is the same as number        8 energy=     -532.4314790728
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> Interpolation for minima 23_U and 24_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=   104
 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=    -526.9882616     RMS=2.186655746     images=   3
 intlbfgs> First  minimum number     23
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     23    24 dist=   13.13     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.1070 Dev= 1.06% S= 5.42 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.36

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     604 steps. Energy=    -533.3618362       time=       1.45
 Minus side of path:                     608 steps. Energy=    -533.7160471       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.3618362 0.39208E-01     -533.3226283 0.39342         -533.7160471   5.562   4.993  21.807   4.907
        Known (#24)                                             *NEW* (Placed in 26)
 checkperc> Increasing con cutoff atoms     4    6 from     0.30263E-01 to     0.30330E-01 ref=     2.4034    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S and 22_U 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     26 fraction=    0.990000 images=    14 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -528.0287145     RMS=2.529276311     images=  13
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      5    22 dist=   2.767     Attempts, images and iterations=     1     6   210
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 210 RMS= 0.3561 Dev= 4.98% S= 2.70 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.04

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     573 steps. Energy=    -533.5883996       time=       1.37
 Minus side of path:                     601 steps. Energy=    -533.5897686       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5883996  8.7714         -524.8169581  8.7728         -533.5897686   2.601   1.717  75.991   1.408
        Known (#22)                                             Known (#5)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 26 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      3 missing connections, weight=     434.15    
 decide> The unconnected minima in the chain and their distances are:
     2        6.95    14    15        4.58    21    26        0.74    23 
 

 tryconnect> Interpolation for minima 2_F and 14_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=    97
 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=    -527.0248182     RMS=.4729566712E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      2    14 dist=   7.674     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0512 Dev= 0.34% S= 6.96 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.24

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     536 steps. Energy=    -532.3417630       time=       1.27
 Minus side of path:                     602 steps. Energy=    -532.5677872       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.3417630 0.38019E-01     -532.3037439 0.26404         -532.5677872   7.001   6.953   2.622  40.802
        Known (#2)                                              Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> Interpolation for minima 15_F and 21_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     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -527.1153020     RMS=.4943717060     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     15    21 dist=   6.262     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.4094 Dev= 1.01% S= 4.84 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.66

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     576 steps. Energy=    -532.7017204       time=       1.38
 Minus side of path:                     571 steps. Energy=    -532.7553064       time=       1.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.7017204 0.98662E-01     -532.6030581 0.15225         -532.7553064   5.148   4.588  18.941   5.649
        Known (#15)                                             Known (#21)
 Unconnected minimum 21 found its way to F set.

 tryconnect> Interpolation for minima 23_S and 26_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=   107
 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=    -528.3884047     RMS=.2285815585E-01 images=   3
 intlbfgs> First  minimum number     23
 intlbfgs> Second minimum number     26
 intlbfgs> DNEB for minima     23    26 dist=  0.9354     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0140 Dev= 0.57% S= 0.74 time= 0.29
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   1.83

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     547 steps. Energy=    -533.7349788       time=       1.30
 Minus side of path:                     480 steps. Energy=    -533.7160471       time=       1.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.7349788 0.19170E-01     -533.7158088 0.23828E-03     -533.7160471   0.739   0.738  10.865   9.848
        Known (#23)                                             Known (#26)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -531.8112854  2.3479        -529.4634279  3.2383        -532.7017204   9.778   6.858  10.881   9.834
   6     -532.7017204 0.98662E-01    -532.6030581 0.15225        -532.7553064   5.148   4.588  18.936   5.651
  11     -532.7553064  8.0799        -524.6754457  8.1213        -532.7967536   3.179   2.799  46.249   2.314
  10     -532.7967536 0.66401E-02    -532.7901135 0.52273E-02    -532.7953407   1.316   1.307  11.315   9.457
   2     -532.7953407 0.41094        -532.3843982  1.2054        -533.5897686  14.176  12.917   2.097  51.026
  21     -533.5897686  8.7728        -524.8169581  8.7714        -533.5883996   2.601   1.717  75.991   1.408
  16     -533.5883996  3.2634        -530.3249989  3.4100        -533.7349788  14.625  10.772  13.684   7.820
  24     -533.7349788 0.19170E-01    -533.7158088 0.23828E-03    -533.7160471   0.739   0.738  10.865   9.848
  20     -533.7160471 0.39342        -533.3226283 0.39208E-01    -533.3618362   5.562   4.993  21.807   4.907
  18     -533.3618362 0.69635        -532.6654902 0.10288E-01    -532.6757779   3.479   3.367   7.584  14.109
   7     -532.6757779 0.50545        -532.1703286 0.62501        -532.7953407  16.090  14.004   2.633  40.644
  17     -532.7953407 0.52273E-02    -532.7901135 0.66401E-02    -532.7967536   1.316   1.307  11.314   9.457
  15     -532.7967536  8.1213        -524.6754457  8.0799        -532.7553064   3.179   2.799  46.245   2.314
  23     -532.7553064 0.15225        -532.6030581 0.98662E-01    -532.7017204   5.148   4.588  18.941   5.649
   8     -532.7017204 0.27024        -532.4314791 0.13631        -532.5677872  10.031   8.378   2.929  36.536
  22     -532.5677872 0.26404        -532.3037439 0.38019E-01    -532.3417630   7.001   6.953   2.622  40.802

 Number of TS in the path       =     16
 Number of cycles               =     12

 Elapsed time=                               323.85
 OPTIM> # of energy calls=                         56 time=           0.11 %=  0.0
 OPTIM> # of energy+gradient calls=             82813 time=         165.89 %= 51.2
 OPTIM> # of energy+gradient+Hessian calls=      1491 time=          83.78 %= 25.9
