
 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 17:43:14
  [-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 = 02/24/09 Time = 08:52:47
 NATOM  =     218 NTYPES =      12 NBONH =     102 MBONA  =     123
 NTHETH =     230 MTHETA =     169 NPHIH =     463 MPHIA  =     323
 NHPARM =       0 NPARM  =       0 NNB   =    1202 NRES   =      12
 NBONA  =     123 NTHETA =     169 NPHIA =     323 NUMBND =      27
 NUMANG =      57 NPTRA  =      40 NATYP =      21 NPHB   =       0
 IFBOX  =       0 NMXRS  =      24 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real               14260
|     Hollerith           1322
|     Integer            31189
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              238 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    218
 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=    25
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>  654 Cartesian coordinates will be optimised for  218 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:         0.05000       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=    -450.6031786     RMS force=    0.9357517948E-06
 OPTIM> Final energy  =    -450.0049219     RMS force=    0.9959900755E-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      96.03862824    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.12891E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.42     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=    83
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    850 fraction=    0.990000 images=     5 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    875 steps, energy/image=     1504.725217     RMS=15.59120016     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   57.48     Attempts, images and iterations=     0    17   595
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 595 RMS= 0.0456 Dev= 4.84% S= 70.11 time= 76.37
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):         94
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=  81.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1552 steps. Energy=    -449.6477102       time=      18.75
 Minus side of path:                    1433 steps. Energy=    -445.6205418       time=      17.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6477102  6.8202         -442.8275493  2.7930         -445.6205418  58.287  49.174   5.403  40.345
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   161  170 from     0.32320E-01 to     0.34138E-01 ref=     2.1101    
 checkperc> Increasing con cutoff atoms   170  174 from     0.25507E-01 to     0.33315E-01 ref=     2.4928    
 checkperc> Increasing con cutoff atoms   171  172 from     0.10791E-01 to     0.21204E-01 ref=     2.2523    
 checkperc> Increasing con cutoff atoms   171  174 from     0.59078E-01 to     0.81359E-01 ref=     2.8534    
 checkperc> Increasing con cutoff atoms   172  174 from     0.51594E-02 to     0.62764E-02 ref=     1.4691    
 checkperc> Increasing con cutoff atoms   172  175 from     0.20181E-01 to     0.20326E-01 ref=     2.0859    
 checkperc> Increasing con cutoff atoms   172  176 from     0.30335E-01 to     0.35473E-01 ref=     2.4479    
 checkperc> Increasing con cutoff atoms   174  195 from     0.13090E-01 to     0.13853E-01 ref=     2.4201    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1254 steps. Energy=    -450.0049219       time=      13.64
 Minus side of path:                    1308 steps. Energy=    -448.5860394       time=      15.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.0049219  3.5291         -446.4758168  2.1102         -448.5860394   6.739   5.776  39.273   5.551
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     14031.    
 decide> The unconnected minima in the chain and their distances are:
     5        5.75     3     4       23.98     1 
 

 tryconnect> Interpolation for minima 3_U 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=   212
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -443.8202596     RMS=.2809428056     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   7.672     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3500 Dev= 0.74% S= 6.44 time= 1.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  27.40

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1289 steps. Energy=    -449.6477102       time=      15.81
 Minus side of path:                    1249 steps. Energy=    -448.5860394       time=      13.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6477102  3.2768         -446.3709519  2.2151         -448.5860394   6.660   5.756  42.393   5.142
        Known (#3)                                              Known (#5)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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=   117
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    223 fraction=    0.990000 images=     5 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    248 steps, energy/image=    -231.5818139     RMS=15.83774453     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   51.31     Attempts, images and iterations=     0    15   525
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 525 RMS= 0.0844 Dev= 4.69% S= 32.78 time= 58.79
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=  64.84

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1430 steps. Energy=    -445.5868846       time=      15.56
 Minus side of path:                    1533 steps. Energy=    -450.1819700       time=      17.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5868846  4.2781         -441.3087351  8.8732         -450.1819700  59.039  48.790   5.864  37.176
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   172  174 from     0.62764E-02 to     0.65644E-02 ref=     1.4691    
 checkperc> Increasing con cutoff atoms   174  195 from     0.13853E-01 to     0.20469E-01 ref=     2.4201    
 checkperc> Increasing con cutoff atoms   174  197 from     0.30073E-01 to     0.30355E-01 ref=     2.5415    
 checkperc> Increasing con cutoff atoms   176  194 from     0.37314E-01 to     0.51146E-01 ref=     2.5580    
 checkperc> Increasing con cutoff atoms   194  197 from     0.77627E-02 to     0.90786E-02 ref=     2.0131    
 checkperc> Increasing con cutoff atoms   195  197 from     0.68825E-02 to     0.83463E-02 ref=     3.1378    
 checkperc> Increasing con cutoff atoms   196  197 from     0.14038E-02 to     0.30003E-02 ref=     1.0115    
 checkperc> Increasing con cutoff atoms   203  206 from     0.28485E-02 to     0.33240E-02 ref=     1.5368    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     16433.    
 decide> The unconnected minima in the chain and their distances are:
     4       18.45     6     6       21.61     1 
 

 tryconnect> Interpolation for minima 4_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=   142
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    102 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    127 steps, energy/image=    -438.7839028     RMS=.6038088469     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   25.24     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 245 RMS= 0.2175 Dev= 1.90% S= 18.80 time= 12.82
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 116.32

 tryconnect> Interpolation for minima 1_S 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=   149
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    157 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    182 steps, energy/image=    -432.4145410     RMS=.6579729721     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   29.62     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 280 RMS= 0.8015 Dev= 3.60% S= 25.16 time= 16.68
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=  60.61
 isnewts> transition state is the same as number        4 energy=     -441.3087351172
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1435 steps. Energy=    -445.5868846       time=      15.69
 Minus side of path:                    1546 steps. Energy=    -450.1819700       time=      17.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.5868846  4.2781         -441.3087351  8.8732         -450.1819700  59.044  48.811   5.847  37.283
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     27679.    
 decide> The unconnected minima in the chain and their distances are:
     4       23.98     1 
 

 tryconnect> Interpolation for minima 1_S and 4_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=   117
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    202 fraction=    0.990000 images=    18 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    227 steps, energy/image=    -439.8607850     RMS=.6921983722     images=  18
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   63.06     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.1750 Dev= 5.51% S= 35.14 time= 137.71
 Following    2 images are candidates for TS:   12   17  
 Converged to TS (number of iterations):         97
 Converged to TS (number of iterations):         74
 DNEB run yielded 2 true transition state(s) time= 100.48
 isnewts> transition state is the same as number        4 energy=     -441.3087351172
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1322 steps. Energy=    -446.3414118       time=      13.80
 Minus side of path:                    1301 steps. Energy=    -445.6205418       time=      13.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -446.3414118 0.82433         -445.5170818 0.10346         -445.6205418  16.207  13.436   7.153  30.477
        *NEW* (Placed in 8)                                     Known (#4)
 checkperc> Increasing con cutoff atoms   161  170 from     0.34138E-01 to     0.35925E-01 ref=     2.1101    
 checkperc> Increasing con cutoff atoms   170  174 from     0.33315E-01 to     0.36113E-01 ref=     2.4928    
 checkperc> Increasing con cutoff atoms   171  174 from     0.81359E-01 to     0.87981E-01 ref=     2.8534    
 checkperc> Increasing con cutoff atoms   172  176 from     0.35473E-01 to     0.43312E-01 ref=     2.4479    
 checkperc> Increasing con cutoff atoms   174  178 from     0.15695E-01 to     0.15798E-01 ref=     2.1506    
 checkperc> Increasing con cutoff atoms   175  176 from     0.19326E-01 to     0.19995E-01 ref=     2.1374    
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5552.9    
 decide> The unconnected minima in the chain and their distances are:
     8       17.69     1 
 

 tryconnect> Interpolation for minima 1_S and 8_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=   175
 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=    -363.8682726     RMS=28.37413673     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   28.18     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 280 RMS= 0.1896 Dev= 3.40% S= 20.55 time= 16.68
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=  62.89
 isnewts> transition state is the same as number        4 energy=     -441.3087351172
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     11106.    
 decide> The unconnected minima in the chain and their distances are:
     8       17.69     1 
 

 tryconnect> Interpolation for minima 1_S and 8_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=   175
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    106 fraction=    0.990000 images=    16 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -436.4227339     RMS=2.016701357     images=  17
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   37.23     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 805 RMS= 0.0757 Dev= 8.04% S= 29.45 time= 137.45
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=  23.90

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1297 steps. Energy=    -449.6166480       time=      13.41
 Minus side of path:                    1306 steps. Energy=    -446.3414118       time=      13.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -449.6166480  7.2530         -442.3636912  3.9777         -446.3414118  20.578  12.814   4.737  46.016
        *NEW* (Placed in 9)                                     Known (#8)
 checkperc> Increasing con cutoff atoms   206  212 from     0.19055E-01 to     0.19254E-01 ref=     2.5134    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     938.24    
 decide> The unconnected minima in the chain and their distances are:
     9        9.78     1 
 

 tryconnect> Interpolation for minima 1_S and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   191
 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=    -445.1923241     RMS=.7646992658     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      1     9 dist=   14.00     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.0930 Dev= 0.18% S= 9.82 time= 4.18
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  23.48

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1286 steps. Energy=    -450.6031786       time=      13.25
 Minus side of path:                    1286 steps. Energy=    -449.6166480       time=      13.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.6031786  1.0405         -449.5626317 0.54016E-01     -449.6166480   9.946   9.780   5.061  43.075
        Known (#1)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -450.6031786  1.0405        -449.5626317 0.54016E-01    -449.6166480   9.946   9.780   5.061  43.075
   7     -449.6166480  7.2530        -442.3636912  3.9777        -446.3414118  20.578  12.814   4.737  46.016
   6     -446.3414118 0.82433        -445.5170818 0.10346        -445.6205418  16.207  13.436   7.153  30.477
   1     -445.6205418  2.7930        -442.8275493  6.8202        -449.6477102  58.287  49.174   5.403  40.345
   3     -449.6477102  3.2768        -446.3709519  2.2151        -448.5860394   6.660   5.756  42.393   5.142
   2     -448.5860394  2.1102        -446.4758168  3.5291        -450.0049219   6.739   5.776  39.273   5.551

 Number of TS in the path       =      6
 Number of cycles               =      7

 Elapsed time=                              1284.70
 OPTIM> # of energy calls=                         18 time=           0.13 %=  0.0
 OPTIM> # of energy+gradient calls=            101585 time=         751.45 %= 58.5
 OPTIM> # of energy+gradient+Hessian calls=       945 time=         260.55 %= 20.3
