
 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 22:17:26
  [-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=    -533.8934689     RMS force=    0.9370030017E-06
 OPTIM> Final energy  =    -535.9666195     RMS force=    0.9878243274E-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      25.34157854    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     9138.4    
 decide> The unconnected minima in the chain and their distances are:
     2       20.88     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=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    176 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    201 steps, energy/image=    -328.8660987     RMS=38.45548741     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   29.27     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 280 RMS= 0.1243 Dev= 1.99% S= 23.67 time= 4.67
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        167
 DNEB run yielded 1 true transition state(s) time=  16.22

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     649 steps. Energy=    -533.9337811       time=       1.65
 Minus side of path:                     752 steps. Energy=    -533.6189959       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9337811 0.44229         -533.4914906 0.12751         -533.6189959  12.482  10.883   2.451  43.660
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms     1    2 from     0.42923E-03 to     0.45465E-03 ref=     1.0082    
 checkperc> Increasing con cutoff atoms     1    7 from     0.46312E-02 to     0.54888E-02 ref=     2.1161    
 checkperc> Increasing con cutoff atoms     2    9 from     0.14069     to     0.16440     ref=     3.8824    
 checkperc> Increasing con cutoff atoms     2   12 from     0.14452     to     0.17224     ref=     5.6993    
 checkperc> Increasing con cutoff atoms     3    5 from     0.48782E-02 to     0.56172E-02 ref=     2.0653    
 checkperc> Increasing con cutoff atoms     3    6 from     0.36325E-02 to     0.46250E-02 ref=     2.9550    
 checkperc> Increasing con cutoff atoms     4    7 from     0.47789E-02 to     0.53587E-02 ref=     2.9558    
 checkperc> Increasing con cutoff atoms     6    7 from     0.22957E-02 to     0.23630E-02 ref=     1.7714    
 checkperc> Increasing con cutoff atoms    14   15 from     0.78391E-03 to     0.79578E-03 ref=     1.0908    
 checkperc> Increasing con cutoff atoms    59   64 from     0.11860E-01 to     0.12928E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    74   76 from     0.63080E-02 to     0.63203E-02 ref=     1.5437    
 checkperc> Increasing con cutoff atoms    76   80 from     0.16939E-01 to     0.19811E-01 ref=     2.4110    
 checkperc> Increasing con cutoff atoms    77   78 from     0.12506E-01 to     0.13536E-01 ref=     1.7557    
 checkperc> Increasing con cutoff atoms    96  103 from     0.43725E-02 to     0.44467E-02 ref=     2.8178    
 checkperc> Increasing con cutoff atoms    97   99 from     0.22582E-01 to     0.23457E-01 ref=     2.6464    
 checkperc> Increasing con cutoff atoms    97  101 from     0.48885E-02 to     0.49709E-02 ref=     3.4193    
 checkperc> Increasing con cutoff atoms    97  104 from     0.61705E-02 to     0.61738E-02 ref=     4.9800    
 checkperc> Increasing con cutoff atoms    12   13 from     0.33168E-03 to     0.37068E-03 ref=     1.0918    
 checkperc> Increasing con cutoff atoms    74   76 from     0.63203E-02 to     0.67422E-02 ref=     1.5437    
 checkperc> Increasing con cutoff atoms    76   81 from     0.24142E-01 to     0.24425E-01 ref=     2.4652    
 checkperc> Increasing con cutoff atoms    76   82 from     0.44864E-01 to     0.46779E-01 ref=     2.6297    
 checkperc> Increasing con cutoff atoms    77   78 from     0.13536E-01 to     0.14473E-01 ref=     1.7557    
 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=     8736.0    
 decide> The unconnected minima in the chain and their distances are:
     2        5.66     4     4       20.43     1 
 

 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=   100
 intlbfgs> Freezing     92 atoms
 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=    -529.6985321     RMS=.3016655539     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   7.284     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.1130 Dev= 1.04% S= 6.11 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     604 steps. Energy=    -533.6189959       time=       1.53
 Minus side of path:                     608 steps. Energy=    -533.8864722       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6189959 0.30544E-02     -533.6159415 0.27053         -533.8864722   4.473   4.230  23.390   4.575
        Known (#4)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     99 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    124 steps, energy/image=    -321.4228463     RMS=63.98748646     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   26.35     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0814 Dev= 1.15% S= 22.20 time= 3.60
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   9.27
 isnewts> transition state is the same as number        1 energy=     -533.4914906553
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     659 steps. Energy=    -533.9337811       time=       1.64
 Minus side of path:                     769 steps. Energy=    -533.6189959       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9337811 0.44229         -533.4914907 0.12751         -533.6189959  12.482  10.883   2.451  43.663
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     8499.9    
 decide> The unconnected minima in the chain and their distances are:
     2        3.57     5     5       20.35     1 
 

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -526.7873589     RMS=7.870379152     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   12.08     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.3274 Dev= 1.54% S= 3.79 time= 0.65
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.20

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     611 steps. Energy=    -535.9666195       time=       1.48
 Minus side of path:                     596 steps. Energy=    -533.8864722       time=       1.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.9666195  2.1201         -533.8464839 0.39988E-01     -533.8864722   3.735   3.570  33.605   3.184
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 5_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=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    114 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    139 steps, energy/image=    -219.2922148     RMS=113.7269468     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   27.90     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 280 RMS= 0.1919 Dev= 0.62% S= 22.29 time= 4.54
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        144
 DNEB run yielded 1 true transition state(s) time=  13.50
 isnewts> transition state is the same as number        1 energy=     -533.4914906452
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     9550.3    
 decide> The unconnected minima in the chain and their distances are:
     3       21.19     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    135 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    160 steps, energy/image=    -326.2737968     RMS=43.48562407     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   27.37     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0541 Dev= 1.47% S= 23.39 time= 4.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=  10.03

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     640 steps. Energy=    -533.8934689       time=       1.56
 Minus side of path:                     603 steps. Energy=    -534.3626992       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8934689 0.19769         -533.6957764 0.66692         -534.3626992   7.437   7.366   2.539  42.139
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5997.7    
 decide> The unconnected minima in the chain and their distances are:
     5       18.15     6 
 

 tryconnect> Interpolation for minima 5_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=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    127 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    152 steps, energy/image=    -523.6293444     RMS=1.233643491     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   21.40     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.0896 Dev= 1.23% S= 19.34 time= 2.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        151
 DNEB run yielded 1 true transition state(s) time=  13.94

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     615 steps. Energy=    -533.9337811       time=       1.49
 Minus side of path:                     595 steps. Energy=    -533.6151640       time=       1.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9337811 0.34324         -533.5905396 0.24624E-01     -533.6151640   7.065   6.786   2.287  46.788
        Known (#3)                                              *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     1    7 from     0.54888E-02 to     0.58825E-02 ref=     2.1161    
 checkperc> Increasing con cutoff atoms     3    6 from     0.46250E-02 to     0.55241E-02 ref=     2.9550    
 checkperc> Increasing con cutoff atoms    59   64 from     0.12928E-01 to     0.13175E-01 ref=     2.1628    
 checkperc> Increasing con cutoff atoms    62   64 from     0.14086E-02 to     0.14190E-02 ref=     1.0897    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6091.6    
 decide> The unconnected minima in the chain and their distances are:
     4       18.24     6 
 

 tryconnect> Interpolation for minima 4_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=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     96 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    121 steps, energy/image=    -467.1863570     RMS=22.29533590     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   23.49     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.0842 Dev= 1.50% S= 19.62 time= 3.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        139
 DNEB run yielded 1 true transition state(s) time=  13.30
 isnewts> transition state is the same as number        1 energy=     -533.4914906455
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6701.1    
 decide> The unconnected minima in the chain and their distances are:
     2       18.83     6 
 

 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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    160 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    185 steps, energy/image=    -523.1606519     RMS=1.531316728     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   22.64     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.1715 Dev= 0.49% S= 20.92 time= 2.57
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  24.81
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     7434.2    
 decide> The unconnected minima in the chain and their distances are:
     7       19.50     1 
 

 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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -374.0196266     RMS=91.37530428     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   25.75     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.4252 Dev= 0.48% S= 20.47 time= 3.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   7.13

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     632 steps. Energy=    -533.1047074       time=       1.53
 Minus side of path:                     636 steps. Energy=    -534.3529802       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1047074 0.17642         -532.9282899  1.4247         -534.3529802  12.780  12.102   2.181  49.062
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1539.0    
 decide> The unconnected minima in the chain and their distances are:
     7       11.51     8     9        2.02     6 
 

 tryconnect> Interpolation for minima 7_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=    81
 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=    -501.7454182     RMS=19.12237921     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   19.26     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 8.7210 Dev= 1.09% S= 12.11 time= 1.78
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=  15.41
 isnewts> transition state is the same as number        6 energy=     -533.5905396044
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     606 steps. Energy=    -533.6151640       time=       1.47
 Minus side of path:                     625 steps. Energy=    -533.9337811       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.6151640 0.24624E-01     -533.5905396 0.34324         -533.9337811   7.065   6.786   2.286  46.800
        Known (#7)                                              Known (#3)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     639 steps. Energy=    -533.1047074       time=       1.56
 Minus side of path:                     687 steps. Energy=    -533.8712700       time=       1.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1047074 0.70343E-01     -533.0343647 0.83691         -533.8712700   6.966   6.380   6.277  17.046
        Known (#8)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    53   55 from     0.48263E-02 to     0.54680E-02 ref=     1.3415    
 checkperc> Increasing con cutoff atoms    57   73 from     0.78116E-01 to     0.79895E-01 ref=     2.5862    
 checkperc> Increasing con cutoff atoms    70   73 from     0.19197E-01 to     0.20549E-01 ref=     2.0248    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_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=   106
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -529.0065037     RMS=.3623402825E-01 images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   2.563     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0461 Dev= 0.46% S= 2.05 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.40

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     598 steps. Energy=    -534.3529802       time=       1.44
 Minus side of path:                     625 steps. Energy=    -534.3626992       time=       1.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.3529802 0.61367E-02     -534.3468435 0.15856E-01     -534.3626992   2.105   2.021  24.909   4.296
        Known (#9)                                              Known (#6)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1744.7    
 decide> The unconnected minima in the chain and their distances are:
     7       12.03    10 
 

 tryconnect> Interpolation for minima 7_F and 10_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=    74
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     55 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -500.7966585     RMS=22.11424925     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   17.96     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.1110 Dev= 0.42% S= 12.29 time= 1.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.45

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     760 steps. Energy=    -533.8712700       time=       1.92
 Minus side of path:                     613 steps. Energy=    -533.6151640       time=       1.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.8712700 0.33137         -533.5399029 0.75261E-01     -533.6151640  13.709  12.031   3.347  31.970
        Known (#10)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -533.8934689 0.19769        -533.6957764 0.66692        -534.3626992   7.437   7.366   2.539  42.139
  10     -534.3626992 0.15856E-01    -534.3468435 0.61367E-02    -534.3529802   2.105   2.021  24.909   4.296
   7     -534.3529802  1.4247        -532.9282899 0.17642        -533.1047074  12.780  12.102   2.181  49.062
   9     -533.1047074 0.70343E-01    -533.0343647 0.83691        -533.8712700   6.966   6.380   6.277  17.046
  11     -533.8712700 0.33137        -533.5399029 0.75261E-01    -533.6151640  13.709  12.031   3.347  31.970
   6     -533.6151640 0.24624E-01    -533.5905396 0.34324        -533.9337811   7.065   6.786   2.287  46.788
   1     -533.9337811 0.44229        -533.4914906 0.12751        -533.6189959  12.482  10.883   2.451  43.660
   2     -533.6189959 0.30544E-02    -533.6159415 0.27053        -533.8864722   4.473   4.230  23.390   4.575
   4     -533.8864722 0.39988E-01    -533.8464839  2.1201        -535.9666195   3.735   3.570  33.605   3.184

 Number of TS in the path       =      9
 Number of cycles               =     10

 Elapsed time=                               212.55
 OPTIM> # of energy calls=                         26 time=           0.05 %=  0.0
 OPTIM> # of energy+gradient calls=             44595 time=          88.99 %= 41.9
 OPTIM> # of energy+gradient+Hessian calls=      1380 time=          75.40 %= 35.5
