
 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 22:12:32
  [-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=    -523.5602712     RMS force=    0.8945014489E-06
 OPTIM> Final energy  =    -535.8471680     RMS force=    0.9673476979E-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      50.61510670    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     67301.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.63     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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    782 fraction=    0.990000 images=     4 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    807 steps, energy/image=    -479.6051955     RMS=1.601843474     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   44.44     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.2427 Dev= 2.71% S= 54.28 time= 12.32
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         71
 DNEB run yielded 2 true transition state(s) time=  12.30

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     648 steps. Energy=    -524.4763572       time=       1.95
 Minus side of path:                     634 steps. Energy=    -523.5602712       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -524.4763572  1.3333         -523.1430294 0.41724         -523.5602712   5.682   5.300  11.459   9.338
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    40   42 from     0.40973E-02 to     0.41153E-02 ref=     1.5446    
 checkperc> Increasing con cutoff atoms    45   46 from     0.12793E-02 to     0.12897E-02 ref=     1.0898    
 checkperc> Increasing con cutoff atoms    76   78 from     0.13230E-02 to     0.13257E-02 ref=     1.0899    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     884 steps. Energy=    -530.9711214       time=       3.41
 Minus side of path:                     631 steps. Energy=    -525.2385209       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -530.9711214  6.6227         -524.3484209 0.89010         -525.2385209  28.233  26.526   2.167  49.366
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    59   61 from     0.25622E-02 to     0.26471E-02 ref=     1.0894    
 checkperc> Increasing con cutoff atoms    72   73 from     0.30840E-02 to     0.32192E-02 ref=     1.0122    
 checkperc> Increasing con cutoff atoms    74   84 from     0.61693E-02 to     0.63949E-02 ref=     1.5477    
 checkperc> Increasing con cutoff atoms    74   86 from     0.25633E-01 to     0.31199E-01 ref=     2.4702    
 checkperc> Increasing con cutoff atoms    74   87 from     0.53151E-01 to     0.58136E-01 ref=     2.5612    
 checkperc> Increasing con cutoff atoms    78   79 from     0.14428E-01 to     0.18841E-01 ref=     2.1424    
 checkperc> Increasing con cutoff atoms    84   87 from     0.11952E-01 to     0.12415E-01 ref=     2.0116    
 checkperc> Increasing con cutoff atoms    88  106 from     0.19578E-01 to     0.20672E-01 ref=     2.4212    
 checkperc> Increasing con cutoff atoms    26   40 from     0.20009E-01 to     0.20022E-01 ref=     3.8810    
 checkperc> Increasing con cutoff atoms    74   78 from     0.19706E-01 to     0.19819E-01 ref=     2.1608    
 checkperc> Increasing con cutoff atoms    76   78 from     0.13257E-02 to     0.13545E-02 ref=     1.0899    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     37208.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.90     4     5       11.42     3 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=     8
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    323 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    348 steps, energy/image=    -514.5743517     RMS=.6744843775     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   51.73     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 525 RMS= 0.2268 Dev= 2.92% S= 43.33 time= 16.19
 Following    2 images are candidates for TS:    4   13  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  38.97

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     621 steps. Energy=    -534.4053048       time=       1.51
 Minus side of path:                     611 steps. Energy=    -533.1340737       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4053048  1.5240         -532.8813212 0.25275         -533.1340737  11.634   8.094   1.829  58.499
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     6    8 from     0.77735E-02 to     0.86083E-02 ref=     2.1375    
 checkperc> Increasing con cutoff atoms     8   10 from     0.20372E-02 to     0.22116E-02 ref=     1.3374    
 checkperc> Increasing con cutoff atoms    10   12 from     0.33940E-02 to     0.34675E-02 ref=     1.4713    
 checkperc> Increasing con cutoff atoms    13   16 from     0.14786E-01 to     0.14813E-01 ref=     3.0441    
 checkperc> Increasing con cutoff atoms    26   27 from     0.19303E-02 to     0.19507E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    77   78 from     0.14002E-01 to     0.14800E-01 ref=     1.7524    
 checkperc> Increasing con cutoff atoms    12   24 from     0.19027E-01 to     0.22440E-01 ref=     2.4643    
 checkperc> Increasing con cutoff atoms    12   25 from     0.44864E-01 to     0.52150E-01 ref=     2.5630    
 checkperc> Increasing con cutoff atoms    13   16 from     0.14813E-01 to     0.15863E-01 ref=     3.0441    
 checkperc> Increasing con cutoff atoms    23   26 from     0.42667E-01 to     0.49533E-01 ref=     2.8275    
 checkperc> Increasing con cutoff atoms    25   26 from     0.92060E-02 to     0.12169E-01 ref=     2.1368    
 checkperc> Increasing con cutoff atoms    26   27 from     0.19507E-02 to     0.19646E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    31   32 from     0.12875E-02 to     0.13260E-02 ref=     1.2256    
 checkperc> Increasing con cutoff atoms    59   61 from     0.26471E-02 to     0.27940E-02 ref=     1.0894    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    90
 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=    -509.7146261     RMS=6.638723042     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   17.50     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.0618 Dev= 0.58% S= 11.76 time= 1.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     645 steps. Energy=    -525.2385209       time=       1.57
 Minus side of path:                     612 steps. Energy=    -524.4763572       time=       1.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -525.2385209  1.0016         -524.2369086 0.23945         -524.4763572  11.823  11.418   6.691  15.992
        Known (#5)                                              Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     32708.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.74     6     7       15.28     4 
 

 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=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    146 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    171 steps, energy/image=    -517.0181054     RMS=1.026911089     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   35.71     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0561 Dev= 1.53% S= 35.01 time= 7.24
 Following    2 images are candidates for TS:    3    9  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=  28.20

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     593 steps. Energy=    -534.4053048       time=       1.43
 Minus side of path:                     677 steps. Energy=    -535.3286702       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.4053048  1.0354         -533.3699188  1.9588         -535.3286702  18.747  17.041   4.670  22.913
        Known (#6)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    10   17 from     0.23519E-01 to     0.24881E-01 ref=     3.8324    
 checkperc> Increasing con cutoff atoms    12   14 from     0.41805E-02 to     0.46925E-02 ref=     1.5428    
 checkperc> Increasing con cutoff atoms    74   76 from     0.65539E-02 to     0.66025E-02 ref=     1.5434    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_S and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    60
 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=    -500.4014463     RMS=12.82167444     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   21.50     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.1127 Dev= 0.88% S= 15.60 time= 2.59
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.16

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     634 steps. Energy=    -532.6089078       time=       1.61
 Minus side of path:                     634 steps. Energy=    -530.9711214       time=       1.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6089078  1.7060         -530.9029479 0.68173E-01     -530.9711214  12.370  11.945   2.627  40.732
        *NEW* (Placed in 9)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    59   61 from     0.27940E-02 to     0.28668E-02 ref=     1.0894    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     5658.2    
 decide> The unconnected minima in the chain and their distances are:
     2       17.38     8     7        7.34     9 
 

 tryconnect> Interpolation for minima 2_F and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     88 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -437.1063294     RMS=29.91536454     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   30.73     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 315 RMS= 0.0847 Dev= 1.21% S= 18.37 time= 5.90
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.48

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     785 steps. Energy=    -537.3209327       time=       2.13
 Minus side of path:                     826 steps. Energy=    -535.8471680       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -537.3209327  3.7767         -533.5441957  2.3030         -535.8471680  21.143  14.830   4.543  23.552
        *NEW* (Placed in 10)                                    Known (#2)
 checkperc> Increasing con cutoff atoms     2    4 from     0.48622E-02 to     0.65842E-02 ref=     1.6414    
 checkperc> Increasing con cutoff atoms     2    6 from     0.20285E-01 to     0.21010E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     3    6 from     0.21142E-01 to     0.24814E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     4    6 from     0.34742E-02 to     0.38637E-02 ref=     2.9545    
 checkperc> Increasing con cutoff atoms     4    7 from     0.19343E-01 to     0.26025E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms     5    7 from     0.62368E-03 to     0.68808E-03 ref=     1.0904    
 checkperc> Increasing con cutoff atoms     8   10 from     0.22116E-02 to     0.23774E-02 ref=     1.3374    
 checkperc> Increasing con cutoff atoms    12   16 from     0.11245E-01 to     0.11409E-01 ref=     2.1622    
 checkperc> Increasing con cutoff atoms    26   29 from     0.93582E-02 to     0.96445E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms    32   34 from     0.12825E-01 to     0.12944E-01 ref=     2.4367    
 checkperc> Increasing con cutoff atoms    72   76 from     0.39426E-01 to     0.43875E-01 ref=     2.4666    
 checkperc> Increasing con cutoff atoms    76   78 from     0.13545E-02 to     0.13780E-02 ref=     1.0899    
 checkperc> Increasing con cutoff atoms    88  107 from     0.20583E-01 to     0.23713E-01 ref=     2.4161    
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 7_U and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    95
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -527.4208670     RMS=.2291189252     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   9.799     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2803 Dev= 0.32% S= 7.68 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.47

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     693 steps. Energy=    -533.1340737       time=       1.80
 Minus side of path:                     699 steps. Energy=    -532.6089078       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.1340737 0.53883         -532.5952465 0.13661E-01     -532.6089078   8.624   7.348   7.672  13.947
        Known (#7)                                              Known (#9)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     3607.3    
 decide> The unconnected minima in the chain and their distances are:
    10       15.32     8 
 

 tryconnect> Interpolation for minima 8_S and 10_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     94 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    119 steps, energy/image=    -513.7494378     RMS=14.34284357     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   21.02     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.0862 Dev= 1.03% S= 15.75 time= 2.59
 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=  21.21
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     7214.5    
 decide> The unconnected minima in the chain and their distances are:
    10       15.32     8 
 

 tryconnect> Interpolation for minima 8_S and 10_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    39
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=    15 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -522.8999425     RMS=7.256326184     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   24.03     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0278 Dev= 4.90% S= 18.75 time= 37.71
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.57

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     633 steps. Energy=    -535.3286702       time=       1.54
 Minus side of path:                    1057 steps. Energy=    -538.2240813       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.3286702 0.88701E-01     -535.2399693  2.9841         -538.2240813  18.800  16.406   2.598  41.183
        Known (#8)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms     2    4 from     0.65842E-02 to     0.74081E-02 ref=     1.6414    
 checkperc> Increasing con cutoff atoms     2    6 from     0.21010E-01 to     0.24324E-01 ref=     2.4129    
 checkperc> Increasing con cutoff atoms     3    6 from     0.24814E-01 to     0.27570E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms     3    7 from     0.21366E-01 to     0.22760E-01 ref=     2.4034    
 checkperc> Increasing con cutoff atoms     4    6 from     0.38637E-02 to     0.54526E-02 ref=     2.9545    
 checkperc> Increasing con cutoff atoms     4    7 from     0.26025E-01 to     0.30898E-01 ref=     2.4145    
 checkperc> Increasing con cutoff atoms    88  107 from     0.23713E-01 to     0.29699E-01 ref=     2.4161    
 checkperc> Increasing con cutoff atoms    89  105 from     0.18053E-01 to     0.18486E-01 ref=     2.1206    
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     3406.0    
 decide> The unconnected minima in the chain and their distances are:
    10       15.03    11 
 

 tryconnect> Interpolation for minima 10_F and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    66
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -528.4987628     RMS=3.003992241     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   20.37     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.1084 Dev= 0.48% S= 15.30 time= 2.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.95

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     761 steps. Energy=    -538.2240813       time=       1.92
 Minus side of path:                     640 steps. Energy=    -537.3209327       time=       1.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -538.2240813  1.2509         -536.9731436 0.34779         -537.3209327  16.550  15.039   4.251  25.171
        Known (#11)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -523.5602712 0.41724        -523.1430294  1.3333        -524.4763572   5.682   5.300  11.459   9.338
   4     -524.4763572 0.23945        -524.2369086  1.0016        -525.2385209  11.823  11.418   6.691  15.992
   2     -525.2385209 0.89010        -524.3484209  6.6227        -530.9711214  28.233  26.526   2.167  49.366
   6     -530.9711214 0.68173E-01    -530.9029479  1.7060        -532.6089078  12.370  11.945   2.627  40.732
   8     -532.6089078 0.13661E-01    -532.5952465 0.53883        -533.1340737   8.624   7.348   7.672  13.947
   3     -533.1340737 0.25275        -532.8813212  1.5240        -534.4053048  11.634   8.094   1.829  58.499
   5     -534.4053048  1.0354        -533.3699188  1.9588        -535.3286702  18.747  17.041   4.670  22.913
   9     -535.3286702 0.88701E-01    -535.2399693  2.9841        -538.2240813  18.800  16.406   2.598  41.183
  10     -538.2240813  1.2509        -536.9731436 0.34779        -537.3209327  16.550  15.039   4.251  25.171
   7     -537.3209327  3.7767        -533.5441957  2.3030        -535.8471680  21.143  14.830   4.543  23.552

 Number of TS in the path       =     10
 Number of cycles               =      7

 Elapsed time=                               262.46
 OPTIM> # of energy calls=                         20 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=             70207 time=         140.92 %= 53.7
 OPTIM> # of energy+gradient+Hessian calls=      1255 time=          69.27 %= 26.4
