
 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 22:15:24
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -534.1997122     RMS force=    0.8640551824E-06
 OPTIM> Final energy  =    -531.5047794     RMS force=    0.9923316532E-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      27.31945008    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16737.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.55     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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    183 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    208 steps, energy/image=    -507.0072824     RMS=2.046736972     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   30.42     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.7265 Dev= 3.66% S= 31.41 time= 5.91
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   7.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     698 steps. Energy=    -531.9013419       time=       1.73
 Minus side of path:                     956 steps. Energy=    -530.2881462       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9013419  3.4095         -528.4918082  1.7963         -530.2881462  28.025  22.186   2.208  48.460
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 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=     7824.2    
 decide> The unconnected minima in the chain and their distances are:
     2       16.22     3     3       15.23     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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -516.2658941     RMS=3.069445452     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   19.89     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2382 Dev= 0.97% S= 18.46 time= 1.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.30
 isnewts> transition state is the same as number        1 energy=     -528.4918081892
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     692 steps. Energy=    -531.9013419       time=       1.72
 Minus side of path:                     933 steps. Energy=    -530.2881462       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9013419  3.4095         -528.4918082  1.7963         -530.2881462  28.033  22.199   2.191  48.835
        Known (#3)                                              Known (#4)
 Connection established between members of the U 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=    65
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     97 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    122 steps, energy/image=    -525.3124773     RMS=1.927232141     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   21.27     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.0820 Dev= 0.50% S= 17.33 time= 2.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.30

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     612 steps. Energy=    -533.2726971       time=       1.60
 Minus side of path:                     612 steps. Energy=    -534.1997122       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2726971  1.8001         -531.4726287  2.7271         -534.1997122  11.226   9.992  12.154   8.804
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     9079.2    
 decide> The unconnected minima in the chain and their distances are:
     2       19.57     4     3       11.58     5 
 

 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=    38
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -521.0051375     RMS=1.173776829     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   23.09     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0931 Dev= 0.78% S= 21.10 time= 2.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  11.12

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     662 steps. Energy=    -531.6968194       time=       1.63
 Minus side of path:                     678 steps. Energy=    -531.9282653       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6968194 0.44502         -531.2518018 0.67646         -531.9282653  18.139  15.838   6.512  16.432
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 5_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=    73
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     60 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     85 steps, energy/image=    -506.9415677     RMS=12.72384893     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   21.44     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 210 RMS= 0.6130 Dev= 1.60% S= 13.04 time= 2.57
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   9.26

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     616 steps. Energy=    -535.2494145       time=       1.53
 Minus side of path:                     593 steps. Energy=    -533.2726971       time=       1.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2494145  2.3260         -532.9234135 0.34928         -533.2726971   6.242   4.747  14.422   7.419
        *NEW* (Placed in 8)                                     Known (#5)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     6163.1    
 decide> The unconnected minima in the chain and their distances are:
     2        4.08     6     6       16.81     3     3       10.99     8 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   102
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -524.0213401     RMS=1.856440513     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   12.25     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 1.2197 Dev= 9.46% S= 4.16 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.01

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     626 steps. Energy=    -531.6968194       time=       1.52
 Minus side of path:                     566 steps. Energy=    -531.5047794       time=       1.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6968194 0.26621         -531.4306099 0.74169E-01     -531.5047794   4.519   4.078   8.783  12.182
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 3_U and 6_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=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    102 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    127 steps, energy/image=    -515.6119658     RMS=1.322893092     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   19.71     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.6566 Dev= 1.34% S= 18.99 time= 1.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   9.89
 isnewts> transition state is the same as number        4 energy=     -531.2518018009
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     662 steps. Energy=    -531.6968194       time=       1.72
 Minus side of path:                     695 steps. Energy=    -531.9282653       time=       1.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6968194 0.44502         -531.2518018 0.67646         -531.9282653  18.140  15.841   6.471  16.534
        Known (#6)                                              Known (#7)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 3_U and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -475.7110235     RMS=17.67395839     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   18.94     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.1887 Dev= 0.65% S= 12.96 time= 1.78
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.34

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     680 steps. Energy=    -534.6241129       time=       1.70
 Minus side of path:                     601 steps. Energy=    -531.9013419       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6241129  2.7478         -531.8763090 0.25033E-01     -531.9013419   6.764   6.024   9.831  10.884
        *NEW* (Placed in 9)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     6881.5    
 decide> The unconnected minima in the chain and their distances are:
     2       17.60     9     9       11.21     8 
 

 tryconnect> Interpolation for minima 2_F and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    100 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    125 steps, energy/image=    -516.4427717     RMS=2.414926677     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   20.72     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.2408 Dev= 1.82% S= 20.01 time= 2.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.86

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     699 steps. Energy=    -533.5989010       time=       1.79
 Minus side of path:                     692 steps. Energy=    -535.3832044       time=       1.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.5989010 0.92368         -532.6752211  2.7080         -535.3832044   8.495   7.208   6.144  17.416
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_S and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -528.2786489     RMS=.2972234544     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   14.53     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 1.0636 Dev= 1.11% S= 12.72 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     612 steps. Energy=    -535.2494145       time=       1.51
 Minus side of path:                     656 steps. Energy=    -534.6241129       time=       1.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2494145  1.3654         -533.8840039 0.74011         -534.6241129  14.145  11.232   9.055  11.817
        Known (#8)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3972.7    
 decide> The unconnected minima in the chain and their distances are:
     2       15.54    10    11        5.90     9 
 

 tryconnect> Interpolation for minima 2_F and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    151 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    176 steps, energy/image=    -514.0173275     RMS=2.470386202     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   21.00     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.5410 Dev= 2.73% S= 19.13 time= 2.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   6.92

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     621 steps. Energy=    -531.4834531       time=       1.61
 Minus side of path:                     670 steps. Energy=    -531.8176810       time=       1.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4834531  3.6987         -527.7847876  4.0329         -531.8176810  12.529   5.697  20.288   5.274
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    42   47 from     0.16470E-01 to     0.16512E-01 ref=     2.1633    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_S and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     51 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     76 steps, energy/image=    -529.0799291     RMS=.3027929890     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   8.910     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4729 Dev= 0.74% S= 6.72 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.92

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     639 steps. Energy=    -535.3832044       time=       1.65
 Minus side of path:                     615 steps. Energy=    -534.6241129       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3832044 0.87889         -534.5043141 0.11980         -534.6241129   6.940   5.908  26.929   3.973
        Known (#11)                                             Known (#9)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     3784.9    
 decide> The unconnected minima in the chain and their distances are:
     2        3.71    12    13       15.50    10 
 

 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=   104
 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=    -523.9053304     RMS=4.688392254     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   12.03     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 0.4336 Dev= 4.12% S= 3.87 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.72

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     579 steps. Energy=    -531.4834531       time=       1.43
 Minus side of path:                     583 steps. Energy=    -531.5047794       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.4834531 0.56229E-01     -531.4272242 0.77555E-01     -531.5047794   4.002   3.712  28.176   3.798
        Known (#12)                                             Known (#2)
 Unconnected minimum 12 found its way to F set.

 tryconnect> Interpolation for minima 10_S and 13_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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -277.9741981     RMS=31.73131237     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     10    13 dist=   24.33     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 245 RMS= 0.1990 Dev= 0.70% S= 17.44 time= 3.53
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.48

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     777 steps. Energy=    -531.6909698       time=       2.35
 Minus side of path:                     676 steps. Energy=    -533.5989010       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.6909698  1.3441         -530.3469046  3.2520         -533.5989010  21.231  19.143   2.430  44.024
        *NEW* (Placed in 14)                                    Known (#10)
 checkperc> Increasing con cutoff atoms    48   51 from     0.91566E-02 to     0.10166E-01 ref=     2.0049    
 checkperc> Increasing con cutoff atoms    49   51 from     0.20643E-01 to     0.21754E-01 ref=     2.3972    
 checkperc> Increasing con cutoff atoms    57   58 from     0.66525E-03 to     0.68186E-03 ref=     1.0922    
 checkperc> Increasing con cutoff atoms    72   74 from     0.68099E-02 to     0.69094E-02 ref=     1.4714    
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1339.4    
 decide> The unconnected minima in the chain and their distances are:
    13       11.01    14 
 

 tryconnect> Interpolation for minima 13_F and 14_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=    69
 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=    -468.6798685     RMS=21.57911164     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     13    14 dist=   17.78     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.7746 Dev= 2.45% S= 11.70 time= 1.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.86

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     591 steps. Energy=    -531.7905180       time=       1.47
 Minus side of path:                     665 steps. Energy=    -533.0478937       time=       1.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7905180 0.33514E-02     -531.7871666  1.2607         -533.0478937   6.389   6.328   2.502  42.763
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    42   53 from     0.45833E-01 to     0.45899E-01 ref=     2.5561    
 checkperc> Increasing con cutoff atoms    49   51 from     0.21754E-01 to     0.21852E-01 ref=     2.3972    
 checkperc> Increasing con cutoff atoms    86   87 from     0.28422E-02 to     0.34906E-02 ref=     1.0097    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.11294E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   95 from     0.15204E-01 to     0.18258E-01 ref=     2.7346    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.96618E-02 ref=     3.8355    
 checkperc> Increasing con cutoff atoms   101  103 from     0.13540E-02 to     0.15834E-02 ref=     1.4091    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     815.05    
 decide> The unconnected minima in the chain and their distances are:
     6        6.46    16    15        8.16    14 
 

 tryconnect> Interpolation for minima 6_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -523.5705739     RMS=.5554207436     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      6    16 dist=   8.554     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4851 Dev= 1.76% S= 7.91 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.55

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     606 steps. Energy=    -533.2255430       time=       1.47
 Minus side of path:                     524 steps. Energy=    -531.9098565       time=       1.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430  1.3161         -531.9094604 0.39613E-03     -531.9098565   4.480   4.404  12.520   8.546
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 14_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -523.5565324     RMS=3.658995278     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     14    15 dist=   14.80     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 140 RMS= 0.0837 Dev= 0.93% S= 8.29 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     631 steps. Energy=    -531.7905180       time=       1.53
 Minus side of path:                     620 steps. Energy=    -531.6909698       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.7905180 0.36290         -531.4276181 0.26335         -531.6909698   8.476   8.160   5.185  20.638
        Known (#15)                                             Known (#14)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     120.61    
 decide> The unconnected minima in the chain and their distances are:
    13        3.76    18    17        4.07    16 
 

 tryconnect> Interpolation for minima 13_F and 18_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -526.4258255     RMS=.1300382555     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     13    18 dist=   4.320     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1575 Dev= 0.49% S= 3.94 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.75

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     626 steps. Energy=    -531.9098565       time=       1.52
 Minus side of path:                     598 steps. Energy=    -531.8176810       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -531.9098565 0.11969         -531.7901629 0.27518E-01     -531.8176810   4.036   3.758  27.357   3.911
        Known (#18)                                             Known (#13)
 Unconnected minimum 18 found its way to F set.

 tryconnect> Interpolation for minima 16_S and 17_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=   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=    -518.7246686     RMS=12.26243478     images=   3
 intlbfgs> First  minimum number     16
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     16    17 dist=   12.41     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.9470 Dev= 0.37% S= 4.12 time= 0.64
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.45

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     595 steps. Energy=    -533.2255430       time=       1.43
 Minus side of path:                     601 steps. Energy=    -533.0478937       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.2255430 0.18681         -533.0387301 0.91636E-02     -533.0478937   4.303   4.066   6.272  17.060
        Known (#17)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -534.1997122  2.7271        -531.4726287  1.8001        -533.2726971  11.226   9.992  12.154   8.804
   5     -533.2726971 0.34928        -532.9234135  2.3260        -535.2494145   6.242   4.747  14.422   7.419
  10     -535.2494145  1.3654        -533.8840039 0.74011        -534.6241129  14.145  11.232   9.055  11.817
  12     -534.6241129 0.11980        -534.5043141 0.87889        -535.3832044   6.940   5.908  26.929   3.973
   9     -535.3832044  2.7080        -532.6752211 0.92368        -533.5989010   8.495   7.208   6.144  17.416
  14     -533.5989010  3.2520        -530.3469046  1.3441        -531.6909698  21.231  19.143   2.430  44.024
  17     -531.6909698 0.26335        -531.4276181 0.36290        -531.7905180   8.476   8.160   5.185  20.638
  15     -531.7905180 0.33514E-02    -531.7871666  1.2607        -533.0478937   6.389   6.328   2.502  42.763
  19     -533.0478937 0.91636E-02    -533.0387301 0.18681        -533.2255430   4.303   4.066   6.272  17.060
  16     -533.2255430  1.3161        -531.9094604 0.39613E-03    -531.9098565   4.480   4.404  12.520   8.546
  18     -531.9098565 0.11969        -531.7901629 0.27518E-01    -531.8176810   4.036   3.758  27.357   3.911
  11     -531.8176810  4.0329        -527.7847876  3.6987        -531.4834531  12.529   5.697  20.288   5.274
  13     -531.4834531 0.56229E-01    -531.4272242 0.77555E-01    -531.5047794   4.002   3.712  28.176   3.798

 Number of TS in the path       =     13
 Number of cycles               =     10

 Elapsed time=                               226.38
 OPTIM> # of energy calls=                         38 time=           0.08 %=  0.0
 OPTIM> # of energy+gradient calls=             56866 time=         113.78 %= 50.3
 OPTIM> # of energy+gradient+Hessian calls=      1071 time=          59.51 %= 26.3
