
 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 17:42:23
  [-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=    -444.3083935     RMS force=    0.9970117599E-06
 OPTIM> Final energy  =    -444.6863347     RMS force=    0.9296434210E-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      36.55571813    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     48444.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.42     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=    94
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    142 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    167 steps, energy/image=    -435.9206243     RMS=2.102207057     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   38.91     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.3909 Dev= 3.80% S= 41.23 time= 31.84
 Following    2 images are candidates for TS:    4    9  
 Converged to TS (number of iterations):        112
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time= 102.54

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1286 steps. Energy=    -444.3083935       time=      16.48
 Minus side of path:                    1361 steps. Energy=    -445.4258286       time=      19.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.3083935 0.13257         -444.1758255  1.2500         -445.4258286  37.754  35.073   2.177 100.119
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms   114  118 from     0.12904E-01 to     0.13742E-01 ref=     2.1585    
 checkperc> Increasing con cutoff atoms   139  141 from     0.16787E-01 to     0.19847E-01 ref=     2.1028    
 checkperc> Increasing con cutoff atoms   156  158 from     0.51869E-02 to     0.57331E-02 ref=     1.3433    
 checkperc> Increasing con cutoff atoms   157  158 from     0.13075E-01 to     0.18189E-01 ref=     2.2607    
 checkperc> Increasing con cutoff atoms   160  165 from     0.95232E-01 to     0.10296     ref=     2.8307    
 checkperc> Increasing con cutoff atoms   164  165 from     0.13164E-02 to     0.13198E-02 ref=     1.0891    
 checkperc> Increasing con cutoff atoms   168  169 from     0.16129E-02 to     0.17263E-02 ref=    0.97623    
 checkperc> Increasing con cutoff atoms   175  194 from     0.22749E-01 to     0.28642E-01 ref=     2.1333    
 checkperc> Increasing con cutoff atoms   176  194 from     0.37314E-01 to     0.39398E-01 ref=     2.5580    
 checkperc> Increasing con cutoff atoms   200  202 from     0.12723E-02 to     0.13177E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   203  205 from     0.17667E-02 to     0.17807E-02 ref=     1.0896    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1366 steps. Energy=    -444.5880173       time=      20.22
 Minus side of path:                    1314 steps. Energy=    -444.6863347       time=      19.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5880173 0.64894         -443.9390823 0.74725         -444.6863347  25.060  12.232   4.784  45.565
        *NEW* (Placed in 4)                                     Known (#2)
 checkperc> Increasing con cutoff atoms   136  160 from     0.33340E-01 to     0.35569E-01 ref=     3.8890    
 checkperc> Increasing con cutoff atoms   158  161 from     0.19663E-01 to     0.23620E-01 ref=     2.0941    
 checkperc> Increasing con cutoff atoms   158  162 from     0.38152E-01 to     0.40981E-01 ref=     2.4985    
 checkperc> Increasing con cutoff atoms   161  162 from     0.22796E-01 to     0.24354E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms   172  175 from     0.20181E-01 to     0.20398E-01 ref=     2.0859    
 checkperc> Increasing con cutoff atoms   172  194 from     0.39684E-01 to     0.42146E-01 ref=     2.5052    
 checkperc> Increasing con cutoff atoms   187  191 from     0.16419E-02 to     0.19718E-02 ref=     2.4447    
 checkperc> Increasing con cutoff atoms   188  191 from     0.36703E-02 to     0.47039E-02 ref=     3.4237    
 checkperc> Increasing con cutoff atoms   189  191 from     0.90848E-03 to     0.10468E-02 ref=     1.4088    
 checkperc> Increasing con cutoff atoms   195  197 from     0.68825E-02 to     0.78421E-02 ref=     3.1378    
 checkperc> Increasing con cutoff atoms   196  197 from     0.14038E-02 to     0.16312E-02 ref=     1.0115    
 checkperc> Increasing con cutoff atoms   200  202 from     0.13177E-02 to     0.13417E-02 ref=     1.0903    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     41206.    
 decide> The unconnected minima in the chain and their distances are:
     4       34.51     1 
 

 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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    145 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    170 steps, energy/image=    -434.6722606     RMS=.5847129080     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   37.28     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 385 RMS= 0.0535 Dev= 4.45% S= 39.13 time= 32.28
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):        115
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=  98.92
 isnewts> transition state is the same as number        1 energy=     -444.1758255263
 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:                    1342 steps. Energy=    -445.4258286       time=      14.34
 Minus side of path:                    1317 steps. Energy=    -444.3083935       time=      13.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.4258286  1.2500         -444.1758255 0.13257         -444.3083935  37.757  35.078   2.172 100.359
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1291 steps. Energy=    -445.3120033       time=      13.55
 Minus side of path:                    1280 steps. Energy=    -444.5880173       time=      13.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3120033  3.8751         -441.4368960  3.1511         -444.5880173   9.113   7.798  28.904   7.542
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms   136  160 from     0.35569E-01 to     0.35687E-01 ref=     3.8890    
 checkperc> Increasing con cutoff atoms   158  160 from     0.83540E-02 to     0.83577E-02 ref=     1.4808    
 checkperc> Increasing con cutoff atoms   158  162 from     0.40981E-01 to     0.41463E-01 ref=     2.4985    
 checkperc> Increasing con cutoff atoms   160  163 from     0.14165E-01 to     0.14622E-01 ref=     2.1591    
 checkperc> Increasing con cutoff atoms   172  175 from     0.20398E-01 to     0.20707E-01 ref=     2.0859    
 checkperc> Increasing con cutoff atoms   172  194 from     0.42146E-01 to     0.42641E-01 ref=     2.5052    
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     41557.    
 decide> The unconnected minima in the chain and their distances are:
     5       34.60     1 
 

 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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    141 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    166 steps, energy/image=    -437.6957731     RMS=.4091483081     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   37.29     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0248 Dev= 0.88% S= 36.45 time= 31.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=  59.93
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 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      2 steps with      1 missing connections, weight=     82412.    
 decide> The unconnected minima in the chain and their distances are:
     4       34.51     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=    84
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    169 fraction=    0.990000 images=    15 time=       1.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    194 steps, energy/image=    -60.72309237     RMS=1271.313521     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   46.19     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 805 RMS= 0.0217 Dev= 5.00% S= 40.66 time= 140.94
 Following    2 images are candidates for TS:    9   20  
 Converged to TS (number of iterations):         95
 Converged to TS (number of iterations):         21
 DNEB run yielded 2 true transition state(s) time=  88.78
 isnewts> transition state is the same as number        1 energy=     -444.1758255265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        4 energy=     -441.4368960437
 tryconnect> Try the path again for ts      2 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:                    1287 steps. Energy=    -445.3120033       time=      13.67
 Minus side of path:                    1282 steps. Energy=    -444.5880173       time=      13.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.3120033  3.8751         -441.4368960  3.1511         -444.5880173   9.114   7.799  28.866   7.552
        Known (#5)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     83114.    
 decide> The unconnected minima in the chain and their distances are:
     5       34.60     1 
 

 tryconnect> Interpolation for minima 1_S and 5_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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    141 fraction=    0.990000 images=    15 time=       1.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    166 steps, energy/image=    -413.6622514     RMS=11.16473305     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   43.76     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3317813797E-01
 Double-ended search iterations= 805 RMS= 0.0170 Dev= 5.77% S= 41.09 time= 139.34
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=  63.80
 isnewts> transition state is the same as number        1 energy=     -444.1758255263
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 5 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     96888.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.42     1 
 

 tryconnect> Interpolation for minima 1_S and 2_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=    94
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    125 fraction=    0.990000 images=    15 time=       1.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    150 steps, energy/image=    -413.0229885     RMS=5.904828802     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   44.35     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0202 Dev= 5.05% S= 47.25 time= 139.32
 Following    3 images are candidates for TS:    7   14   18  
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         16
 DNEB run yielded 3 true transition state(s) time= 117.68
 isnewts> transition state is the same as number        1 energy=     -444.1758255280
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        4 energy=     -441.4368960437
 tryconnect> Will not repeat search for TS      2 same as TS      4
 isnewts> transition state is the same as number        2 energy=     -443.9390822535
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1349 steps. Energy=    -444.5880173       time=      17.23
 Minus side of path:                    1326 steps. Energy=    -444.6863347       time=      14.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5880173 0.64894         -443.9390823 0.74725         -444.6863347  25.060  12.233   4.782  45.583
        Known (#4)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 5 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.23163E+06
 decide> The unconnected minima in the chain and their distances are:
     4       61.33     3 
 

 tryconnect> Interpolation for minima 3_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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    975 fraction=    0.990000 images=     7 time=       1.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1000 steps, energy/image=    -352.9228241     RMS=.9971461452     images=   8
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   66.29     Attempts, images and iterations=     0    19   665
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 665 RMS= 0.3456 Dev= 7.76% S= 72.24 time= 96.51
 Following    2 images are candidates for TS:    8   15  
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=  98.52
 isnewts> transition state is the same as number        4 energy=     -441.4368960437
 tryconnect> Will not repeat search for TS      2 same as TS      4

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1289 steps. Energy=    -444.9478197       time=      13.69
 Minus side of path:                    1303 steps. Energy=    -445.0094280       time=      14.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.9478197 0.18785         -444.7599676 0.24946         -445.0094280  11.447   8.637   6.692  32.577
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   114  116 from     0.55325E-02 to     0.62662E-02 ref=     1.5456    
 checkperc> Increasing con cutoff atoms   114  118 from     0.13742E-01 to     0.16831E-01 ref=     2.1585    
 checkperc> Increasing con cutoff atoms   158  161 from     0.23620E-01 to     0.27304E-01 ref=     2.0941    
 checkperc> Increasing con cutoff atoms   161  162 from     0.24354E-01 to     0.24743E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms   161  170 from     0.32320E-01 to     0.34321E-01 ref=     2.1101    
 checkperc> Increasing con cutoff atoms   172  174 from     0.51594E-02 to     0.55222E-02 ref=     1.4691    
 checkperc> Increasing con cutoff atoms   172  194 from     0.42641E-01 to     0.46090E-01 ref=     2.5052    
 checkperc> Increasing con cutoff atoms   195  197 from     0.78421E-02 to     0.79567E-02 ref=     3.1378    
 checkperc> Increasing con cutoff atoms   196  197 from     0.16312E-02 to     0.16810E-02 ref=     1.0115    
 checkperc> Increasing con cutoff atoms   197  198 from     0.10302E-01 to     0.10584E-01 ref=     2.1313    
 checkperc> Increasing con cutoff atoms   200  202 from     0.13417E-02 to     0.13444E-02 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   114  116 from     0.62662E-02 to     0.69973E-02 ref=     1.5456    
 checkperc> Increasing con cutoff atoms   114  118 from     0.16831E-01 to     0.18343E-01 ref=     2.1585    
 checkperc> Increasing con cutoff atoms   142  146 from     0.48127E-02 to     0.48175E-02 ref=     2.2794    
 checkperc> Increasing con cutoff atoms   142  147 from     0.68676E-02 to     0.69692E-02 ref=     3.6602    
 checkperc> Increasing con cutoff atoms   160  174 from     0.36703E-01 to     0.37314E-01 ref=     3.8527    
 checkperc> Increasing con cutoff atoms   172  174 from     0.55222E-02 to     0.68453E-02 ref=     1.4691    
 checkperc> Increasing con cutoff atoms   197  198 from     0.10584E-01 to     0.10605E-01 ref=     2.1313    
 checkperc> Increasing con cutoff atoms   200  202 from     0.13444E-02 to     0.13515E-02 ref=     1.0903    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.16407E+06
 decide> The unconnected minima in the chain and their distances are:
     2       54.07     6     7       17.57     3 
 

 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=    19
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    607 fraction=    0.990000 images=     5 time=       1.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    632 steps, energy/image=    -362.1033422     RMS=1.392889308     images=   6
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   58.25     Attempts, images and iterations=     0    17   595
 lbfgs> Final DNEB force constant     0.3009354918E-01
 Double-ended search iterations= 595 RMS= 0.0217 Dev= 4.79% S= 66.73 time= 75.83
 Following    2 images are candidates for TS:    8   10  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         77
 DNEB run yielded 2 true transition state(s) time=  89.02
 isnewts> transition state is the same as number        2 energy=     -443.9390822535
 tryconnect> Will not repeat search for TS      1 same as TS      2

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1431 steps. Energy=    -444.5880173       time=      19.83
 Minus side of path:                    1304 steps. Energy=    -444.2390274       time=      17.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.5880173 0.95555         -443.6324629 0.60656         -444.2390274  58.638  54.755   1.933 112.794
        Known (#4)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms   158  161 from     0.27304E-01 to     0.27857E-01 ref=     2.0941    
 checkperc> Increasing con cutoff atoms   161  162 from     0.24743E-01 to     0.25211E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms   161  170 from     0.34321E-01 to     0.35243E-01 ref=     2.1101    
 checkperc> Increasing con cutoff atoms   196  197 from     0.16810E-02 to     0.17016E-02 ref=     1.0115    
 checkperc> Increasing con cutoff atoms   197  198 from     0.10605E-01 to     0.10700E-01 ref=     2.1313    
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 3_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=   159
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     61 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     86 steps, energy/image=    -428.3233744     RMS=4.455115671     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   26.47     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 245 RMS= 0.0599 Dev= 0.25% S= 17.72 time= 13.43
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=  29.29

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1276 steps. Energy=    -445.0094280       time=      13.66
 Minus side of path:                    1296 steps. Energy=    -445.4258286       time=      14.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -445.0094280 0.11034         -444.8990851 0.52674         -445.4258286  18.262  17.571   4.246  51.346
        Known (#7)                                              Known (#3)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     515.11    
 decide> The unconnected minima in the chain and their distances are:
     8        8.01     6 
 

 tryconnect> Interpolation for minima 6_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=   209
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -439.0776292     RMS=.1193194375     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   11.09     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.2401 Dev= 0.79% S= 8.91 time= 2.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  21.62

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1282 steps. Energy=    -444.2390274       time=      13.39
 Minus side of path:                    1289 steps. Energy=    -444.9478197       time=      13.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -444.2390274  3.2131         -441.0258829  3.9219         -444.9478197   9.543   8.008  28.077   7.764
        Known (#8)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -444.3083935 0.13257        -444.1758255  1.2500        -445.4258286  37.754  35.073   2.177 100.119
   9     -445.4258286 0.52674        -444.8990851 0.11034        -445.0094280  18.262  17.571   4.246  51.346
   7     -445.0094280 0.24946        -444.7599676 0.18785        -444.9478197  11.447   8.637   6.692  32.577
  10     -444.9478197  3.9219        -441.0258829  3.2131        -444.2390274   9.543   8.008  28.077   7.764
   8     -444.2390274 0.60656        -443.6324629 0.95555        -444.5880173  58.638  54.755   1.933 112.794
   2     -444.5880173 0.64894        -443.9390823 0.74725        -444.6863347  25.060  12.232   4.784  45.565

 Number of TS in the path       =      6
 Number of cycles               =      9

 Elapsed time=                              1810.40
 OPTIM> # of energy calls=                         20 time=           0.15 %=  0.0
 OPTIM> # of energy+gradient calls=            146856 time=        1100.54 %= 60.8
 OPTIM> # of energy+gradient+Hessian calls=      1055 time=         306.56 %= 16.9
