
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/28/2012 at 09:26:42
  [-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=    -532.0650985     RMS force=    0.9851353463E-06
 OPTIM> Final energy  =    -532.2773819     RMS force=    0.9550541939E-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      67.32393976    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     7392.0    
 decide> The unconnected minima in the chain and their distances are:
     2       19.41     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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    160 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    185 steps, energy/image=    -516.7305333     RMS=2.232852702     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   30.06     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 315 RMS= 0.1500 Dev= 1.35% S= 23.77 time= 5.80
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.72

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     687 steps. Energy=    -532.0208651       time=       1.71
 Minus side of path:                     644 steps. Energy=    -530.7771366       time=       1.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0208651  2.6909         -529.3299846  1.4472         -530.7771366  17.695  14.516   8.541  12.528
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    39   41 from     0.10917     to     0.10923     ref=     2.9096    
 checkperc> Increasing con cutoff atoms    42   53 from     0.47459E-01 to     0.47823E-01 ref=     2.5597    
 checkperc> Increasing con cutoff atoms    50   52 from     0.39417E-02 to     0.39570E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    42   53 from     0.47823E-01 to     0.48823E-01 ref=     2.5597    
 checkperc> Increasing con cutoff atoms    50   52 from     0.39570E-02 to     0.41024E-02 ref=     1.0129    
 checkperc> Increasing con cutoff atoms    53   54 from     0.19767E-02 to     0.21767E-02 ref=     1.2322    
 checkperc> Increasing con cutoff atoms    59   64 from     0.12703E-01 to     0.12929E-01 ref=     2.1630    
 checkperc> Increasing con cutoff atoms    60   62 from     0.26325E-01 to     0.28027E-01 ref=     2.1416    
 checkperc> Increasing con cutoff atoms    90   94 from     0.20954E-01 to     0.35460E-01 ref=     2.5390    
 checkperc> Increasing con cutoff atoms    90   95 from     0.39731E-01 to     0.67222E-01 ref=     2.7340    
 checkperc> Increasing con cutoff atoms    90   96 from     0.13636E-01 to     0.23427E-01 ref=     3.8396    
 checkperc> Increasing con cutoff atoms    90   97 from     0.20258E-01 to     0.30096E-01 ref=     4.7043    
 checkperc> Increasing con cutoff atoms    90  102 from     0.24351E-01 to     0.25858E-01 ref=     4.7155    
 checkperc> Increasing con cutoff atoms    90  103 from     0.25259E-01 to     0.31443E-01 ref=     2.5548    
 checkperc> Increasing con cutoff atoms    90  104 from     0.45352E-01 to     0.63341E-01 ref=     2.7665    
 checkperc> Increasing con cutoff atoms    93   94 from     0.21857E-02 to     0.28426E-02 ref=     1.4098    
 checkperc> Increasing con cutoff atoms    93   95 from     0.73564E-02 to     0.10071E-01 ref=     2.1621    
 checkperc> Increasing con cutoff atoms    93   96 from     0.38143E-02 to     0.38191E-02 ref=     2.4441    
 checkperc> Increasing con cutoff atoms    93  102 from     0.50576E-02 to     0.63293E-02 ref=     3.4225    
 checkperc> Increasing con cutoff atoms    95   96 from     0.48914E-02 to     0.82115E-02 ref=     2.1616    
 checkperc> Increasing con cutoff atoms    95   97 from     0.97028E-02 to     0.16123E-01 ref=     2.4914    
 checkperc> Increasing con cutoff atoms    95   98 from     0.42463E-02 to     0.48046E-02 ref=     3.4233    
 checkperc> Increasing con cutoff atoms    96  103 from     0.42450E-02 to     0.45098E-02 ref=     2.8183    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     7133.3    
 decide> The unconnected minima in the chain and their distances are:
     2       10.21     3     3       18.20     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    98
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    190 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    215 steps, energy/image=    -520.9583519     RMS=1.506504082     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   17.40     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2110 Dev= 0.95% S= 16.94 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.53

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     682 steps. Energy=    -532.2773819       time=       1.69
 Minus side of path:                     678 steps. Energy=    -530.4240851       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2773819  2.8670         -529.4104119  1.0137         -530.4240851  20.544  17.471   7.946  13.466
        Known (#2)                                              *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    93   96 from     0.38191E-02 to     0.51122E-02 ref=     2.4441    
 checkperc> Increasing con cutoff atoms    94  101 from     0.43167E-02 to     0.54121E-02 ref=     2.8182    
 checkperc> Increasing con cutoff atoms    94  104 from     0.32270E-02 to     0.34632E-02 ref=     3.4189    
 checkperc> Increasing con cutoff atoms    95  101 from     0.46377E-02 to     0.47531E-02 ref=     3.9007    
 checkperc> Increasing con cutoff atoms    95  104 from     0.73265E-02 to     0.80262E-02 ref=     4.3125    
 checkperc> Increasing con cutoff atoms    99  104 from     0.10945E-01 to     0.12693E-01 ref=     4.5631    
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -519.6766169     RMS=1.175526893     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   22.41     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.1207 Dev= 0.72% S= 19.25 time= 2.59
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         51
 DNEB run yielded 2 true transition state(s) time=  10.36

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     674 steps. Energy=    -532.0650985       time=       1.67
 Minus side of path:                     653 steps. Energy=    -532.2773819       time=       1.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0650985  1.0707         -530.9944054  1.2830         -532.2773819  19.474  17.011   2.189  48.884
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     664 steps. Energy=    -531.8809404       time=       1.65
 Minus side of path:                     667 steps. Energy=    -532.0208651       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.8809404  1.0515         -530.8294304  1.1914         -532.0208651  20.673  18.462   2.490  42.974
        *NEW* (Placed in 7)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    22   27 from     0.14144     to     0.14226     ref=     2.7283    
 checkperc> Increasing con cutoff atoms    26   40 from     0.16003E-01 to     0.16719E-01 ref=     3.8885    
 checkperc> Increasing con cutoff atoms    36   38 from     0.32949E-02 to     0.33808E-02 ref=     1.3402    
 checkperc> Increasing con cutoff atoms    45   48 from     0.42879E-02 to     0.43090E-02 ref=     1.5324    
 checkperc> Increasing con cutoff atoms    70   73 from     0.20913E-01 to     0.21602E-01 ref=     2.0231    
 checkperc> Increasing con cutoff atoms    71   73 from     0.14365E-01 to     0.14965E-01 ref=     3.1366    
 checkperc> Increasing con cutoff atoms    95  101 from     0.47531E-02 to     0.54987E-02 ref=     3.9007    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1005.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.91     6 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    544 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    569 steps, energy/image=    -271.9306282     RMS=136.4665498     images=   2
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   19.89     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.2831 Dev= 1.65% S= 17.28 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.74

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     678 steps. Energy=    -532.0208651       time=       1.67
 Minus side of path:                     643 steps. Energy=    -530.7771366       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0208651  2.6909         -529.3299846  1.4472         -530.7771366  17.697  14.520   8.508  12.576
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    93   97 from     0.50411E-02 to     0.59366E-02 ref=     3.4229    
 checkperc> Increasing con cutoff atoms    96   98 from     0.14617E-02 to     0.15809E-02 ref=     1.4123    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1023.9    
 decide> The unconnected minima in the chain and their distances are:
     2        2.69     8     9        9.91     4     7        1.91     1 
 

 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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -522.7091224     RMS=3.841658983     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   11.69     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 0.9720 Dev= 5.55% S= 3.22 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.28

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     619 steps. Energy=    -532.2773819       time=       1.52
 Minus side of path:                     629 steps. Energy=    -532.0208651       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.2773819  8.5860         -523.6913320  8.3295         -532.0208651   3.069   2.687  49.104   2.179
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 checkpair> Energies of the minima in the pair     4    9 are the same - checking distance ...

 tryconnect> Interpolation for minima 4_U and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    99
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    549 fraction=    0.990000 images=     2 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    574 steps, energy/image=    -209.0106899     RMS=63.15401294     images=   2
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   20.00     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 1.7364 Dev= 1.56% S= 17.65 time= 1.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   8.41

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     661 steps. Energy=    -530.4240851       time=       1.63
 Minus side of path:                     676 steps. Energy=    -532.0208651       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.4240851 0.10742         -530.3166676  1.7042         -532.0208651  17.643  15.095   6.276  17.048
        Known (#5)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -520.7853430     RMS=9.329690502     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   11.36     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.3782 Dev= 4.33% S= 2.61 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.28

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     628 steps. Energy=    -532.0650985       time=       1.55
 Minus side of path:                     613 steps. Energy=    -531.8809404       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.0650985  8.8830         -523.1821351  8.6988         -531.8809404   2.593   1.912  36.092   2.965
        Known (#1)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -532.0650985  8.8830        -523.1821351  8.6988        -531.8809404   2.593   1.912  36.092   2.965
   4     -531.8809404  1.0515        -530.8294304  1.1914        -532.0208651  20.673  18.462   2.490  42.974
   7     -532.0208651  1.7042        -530.3166676 0.10742        -530.4240851  17.643  15.095   6.276  17.048
   2     -530.4240851  1.0137        -529.4104119  2.8670        -532.2773819  20.544  17.471   7.946  13.466

 Number of TS in the path       =      4
 Number of cycles               =      4

 Elapsed time=                                90.45
 OPTIM> # of energy calls=                         14 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             24019 time=          47.88 %= 52.9
 OPTIM> # of energy+gradient+Hessian calls=       436 time=          23.59 %= 26.1
