
 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 22:10:44
  [-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:         0.10000       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=    -451.5775602     RMS force=    0.9693886992E-06
 OPTIM> Final energy  =    -449.2022632     RMS force=    0.9506193066E-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

 checkperc> Increasing con cutoff atoms   137  138 from     0.18445E-01 to     0.19055E-01 ref=     2.1371    
 initialise> Interpolation metric value for minima 1 and 2 is      79.55136316    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.34318E+06
 decide> The unconnected minima in the chain and their distances are:
     2       69.93     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=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1404 fraction=    0.990000 images=     7 time=       2.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1429 steps, energy/image=     388.8699009     RMS=22.61049360     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   74.66     Attempts, images and iterations=     0    22   770
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 770 RMS= 0.0630 Dev= 5.36% S= 85.82 time= 127.66
 Following    1 images are candidates for TS:   14  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 123.17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.68636E+06
 decide> The unconnected minima in the chain and their distances are:
     2       69.93     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=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   150
 intlbfgs> Backtracking      2 steps, current active atoms=   167
 intlbfgs> Backtracking      3 steps, current active atoms=   194
 intlbfgs> switch on true potential at step   1750 fraction=    0.990000 images=    17 time=      10.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1775 steps, energy/image=     524.1278313     RMS=23.38574502     images=  17
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   109.3     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0867 Dev= 1.49% S= 80.80 time= 139.43
 Following    1 images are candidates for TS:   14  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 124.47
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2006.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     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=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    261 fraction=    0.990000 images=    15 time=       2.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    286 steps, energy/image=    -203.5745620     RMS=43.05795279     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   85.52     Attempts, images and iterations=     3    25   875
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 875 RMS= 0.0495 Dev= 5.06% S= 85.17 time= 161.96
 Following    1 images are candidates for TS:   17  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 120.62
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2006.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     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=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    305 fraction=    0.990000 images=    17 time=       2.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    330 steps, energy/image=    -176.1826027     RMS=15.36422326     images=  18
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   102.0     Attempts, images and iterations=     3    27   945
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 945 RMS= 0.2129 Dev= 4.58% S= 81.28 time= 188.82
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=  80.77

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1440 steps. Energy=    -448.8829396       time=      15.77
 Minus side of path:                    1510 steps. Energy=    -450.7087309       time=      16.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.8829396 0.66582         -448.2171240  2.4916         -450.7087309  54.093  41.951   1.747 124.816
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   119  125 from     0.54425E-01 to     0.55867E-01 ref=     2.5657    
 checkperc> Increasing con cutoff atoms   114  116 from     0.47142E-02 to     0.48379E-02 ref=     1.5459    
 checkperc> Increasing con cutoff atoms   119  120 from     0.18071E-02 to     0.18099E-02 ref=     1.0894    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.12175E+06
 decide> The unconnected minima in the chain and their distances are:
     2       36.24     3     4       41.94     1 
 

 tryconnect> Interpolation for minima 2_F and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    11
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    227 fraction=    0.990000 images=     4 time=       0.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    252 steps, energy/image=    -418.8708561     RMS=15.54145419     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   42.28     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 420 RMS= 0.0087 Dev= 1.04% S= 36.73 time= 37.52
 Following    2 images are candidates for TS:    8   11  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time=  60.40

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1330 steps. Energy=    -448.9319541       time=      13.91
 Minus side of path:                    1499 steps. Energy=    -449.2022632       time=      16.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9319541 0.10114E-01     -448.9218399 0.28042         -449.2022632  26.186  25.888   1.600 136.232
        *NEW* (Placed in 5)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    89   94 from     0.84345E-01 to     0.88618E-01 ref=     2.7043    
 checkperc> Increasing con cutoff atoms    95   98 from     0.27875E-02 to     0.28190E-02 ref=     1.5288    
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1373 steps. Energy=    -448.9036378       time=      14.62
 Minus side of path:                    1364 steps. Energy=    -448.9319541       time=      14.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9036378 0.45422E-01     -448.8582155 0.73739E-01     -448.9319541  18.689  18.556   1.880 115.953
        *NEW* (Placed in 6)                                     Known (#5)
 checkperc> Increasing con cutoff atoms    93  104 from     0.11668E-01 to     0.12156E-01 ref=     2.4253    
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    16
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    360 fraction=    0.990000 images=     4 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    385 steps, energy/image=    -71.95481104     RMS=23.42318354     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   44.61     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 455 RMS= 0.1458 Dev= 7.14% S= 48.50 time= 44.27
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 117.44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=    0.15053E+06
 decide> The unconnected minima in the chain and their distances are:
     6       13.50     3     4       41.94     1 
 

 tryconnect> Interpolation for minima 3_U and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   155
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -444.0760510     RMS=.1558467547     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   14.33     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.0246 Dev= 0.14% S= 13.52 time= 4.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=  28.72

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1327 steps. Energy=    -448.9036378       time=      13.93
 Minus side of path:                    1296 steps. Energy=    -448.8829396       time=      13.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9036378 0.29766E-01     -448.8738718 0.90678E-02     -448.8829396  13.652  13.504   1.917 113.725
        Known (#6)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 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=    16
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    261 fraction=    0.990000 images=    15 time=       2.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    286 steps, energy/image=    -413.0792081     RMS=16.45778917     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   57.84     Attempts, images and iterations=     3    27   945
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 945 RMS= 0.0732 Dev= 5.07% S= 47.77 time= 190.82
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=  72.98

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1382 steps. Energy=    -451.2176442       time=      14.70
 Minus side of path:                    2123 steps. Energy=    -453.9602311       time=      28.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2176442  6.5417         -444.6759357  9.2843         -453.9602311  83.338  70.424   1.681 129.681
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms   104  105 from     0.93780E-02 to     0.93899E-02 ref=     2.2523    
 checkperc> Increasing con cutoff atoms     1    5 from     0.22793E-02 to     0.22877E-02 ref=     1.4848    
 checkperc> Increasing con cutoff atoms     3    5 from     0.28901E-02 to     0.29138E-02 ref=     2.0699    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     14374.    
 decide> The unconnected minima in the chain and their distances are:
     5       19.07     7     8       19.48     1 
 

 tryconnect> Interpolation for minima 5_F 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=   180
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -439.4271951     RMS=4.244379556     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   24.28     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.0386 Dev= 1.71% S= 19.52 time= 12.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=  30.06

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1312 steps. Energy=    -448.9319541       time=      13.64
 Minus side of path:                    1347 steps. Energy=    -451.2583593       time=      14.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -448.9319541 0.76319E-01     -448.8556349  2.4027         -451.2583593  20.061  18.608   5.652  38.570
        Known (#5)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    89   94 from     0.88618E-01 to     0.88745E-01 ref=     2.7043    
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 1_S 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=   149
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     70 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     95 steps, energy/image=    -443.8969354     RMS=2.948749219     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   24.22     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.0766 Dev= 1.91% S= 20.07 time= 12.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=  27.66

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1292 steps. Energy=    -451.5775602       time=      13.34
 Minus side of path:                    1301 steps. Energy=    -453.8929490       time=      13.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.5775602 0.96587E-01     -451.4809736  2.4120         -453.8929490  18.664  17.820   6.367  34.241
        Known (#1)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     1    5 from     0.22877E-02 to     0.23570E-02 ref=     1.4848    
 checkperc> Increasing con cutoff atoms     1   12 from     0.72996E-02 to     0.76324E-02 ref=     2.4931    
 checkperc> Increasing con cutoff atoms     2   12 from     0.33735E-01 to     0.34674E-01 ref=     2.7114    
 checkperc> Increasing con cutoff atoms     3    5 from     0.29138E-02 to     0.50349E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.19686E-01 to     0.21416E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.72729E-02 to     0.79656E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms     5    7 from     0.19374E-02 to     0.19788E-02 ref=     1.5360    
 checkperc> Increasing con cutoff atoms     5    9 from     0.59700E-02 to     0.60283E-02 ref=     2.1642    
 checkperc> Increasing con cutoff atoms    17   18 from     0.12576E-01 to     0.13508E-01 ref=     2.1422    
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     707.43    
 decide> The unconnected minima in the chain and their distances are:
     9        8.85     7     8        2.23    10 
 

 tryconnect> Interpolation for minima 7_U 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=   205
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -446.6954149     RMS=.3497851546E-01 images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   8.944     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0124 Dev= 0.08% S= 8.86 time= 1.05
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=  21.76

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1263 steps. Energy=    -451.2176442       time=      12.93
 Minus side of path:                    1276 steps. Energy=    -451.2583593       time=      13.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.2176442 0.17170E-02     -451.2159272 0.42432E-01     -451.2583593   8.887   8.855   2.057 105.979
        Known (#7)                                              Known (#9)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 8_F and 10_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   218
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -449.3896602     RMS=.1270622214     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   2.275     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0126 Dev= 0.20% S= 2.23 time= 1.05
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=  41.71

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1282 steps. Energy=    -454.7968645       time=      13.18
 Minus side of path:                    1295 steps. Energy=    -453.9602311       time=      13.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -454.7968645  1.1102         -453.6866321 0.27360         -453.9602311  35.895  31.799   2.212  98.575
        *NEW* (Placed in 11)                                    Known (#8)
 checkperc> Increasing con cutoff atoms     1    3 from     0.31415E-02 to     0.31624E-02 ref=     1.0117    
 checkperc> Increasing con cutoff atoms     1    4 from     0.38731E-03 to     0.39373E-03 ref=     1.0092    
 checkperc> Increasing con cutoff atoms     1    5 from     0.23570E-02 to     0.25851E-02 ref=     1.4848    
 checkperc> Increasing con cutoff atoms     2    3 from     0.81702E-02 to     0.98655E-02 ref=     1.6437    
 checkperc> Increasing con cutoff atoms     2    4 from     0.31571E-02 to     0.38053E-02 ref=     1.6370    
 checkperc> Increasing con cutoff atoms     2    6 from     0.12253E-02 to     0.23116E-02 ref=     2.9470    
 checkperc> Increasing con cutoff atoms     2    7 from     0.19393E-01 to     0.23172E-01 ref=     2.7540    
 checkperc> Increasing con cutoff atoms     3    5 from     0.50349E-02 to     0.85730E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     3    6 from     0.21416E-01 to     0.30415E-01 ref=     2.3742    
 checkperc> Increasing con cutoff atoms     3    7 from     0.79656E-02 to     0.97762E-02 ref=     3.3770    
 checkperc> Increasing con cutoff atoms     5    8 from     0.42488E-02 to     0.47033E-02 ref=     2.1661    
 checkperc> Increasing con cutoff atoms     5   14 from     0.16452E-01 to     0.18601E-01 ref=     2.4647    
 checkperc> Increasing con cutoff atoms    15   16 from     0.59065E-02 to     0.66725E-02 ref=     2.1277    
 checkperc> Increasing con cutoff atoms    17   18 from     0.13508E-01 to     0.14241E-01 ref=     2.1422    
 checkperc> Increasing con cutoff atoms    18   19 from     0.14814E-02 to     0.19725E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms    18   21 from     0.14649E-02 to     0.15257E-02 ref=     1.4997    
 checkperc> Increasing con cutoff atoms    18   22 from     0.56307E-02 to     0.63751E-02 ref=     2.5338    
 checkperc> Increasing con cutoff atoms    18   24 from     0.46529E-02 to     0.59986E-02 ref=     3.6846    
 checkperc> Increasing con cutoff atoms    18   25 from     0.82652E-02 to     0.10169E-01 ref=     4.5919    
 checkperc> Increasing con cutoff atoms    19   20 from     0.54727E-02 to     0.56644E-02 ref=     1.7534    
 checkperc> Increasing con cutoff atoms    21   22 from     0.10682E-02 to     0.14784E-02 ref=     1.3517    
 checkperc> Increasing con cutoff atoms    21   24 from     0.26888E-02 to     0.27441E-02 ref=     2.2352    
 checkperc> Increasing con cutoff atoms    24   32 from     0.42558E-02 to     0.42705E-02 ref=     5.2173    
 checkperc> Increasing con cutoff atoms    26   29 from     0.12154E-02 to     0.12478E-02 ref=     2.4216    
 checkperc> Increasing con cutoff atoms    26   31 from     0.25343E-02 to     0.28874E-02 ref=     2.7870    
 checkperc> Increasing con cutoff atoms    26   32 from     0.39662E-02 to     0.43376E-02 ref=     3.8679    
 checkperc> Increasing con cutoff atoms    26   33 from     0.12466E-02 to     0.14603E-02 ref=     2.4209    
 checkperc> Increasing con cutoff atoms    48   49 from     0.65158E-03 to     0.65578E-03 ref=    0.97632    
 checkperc> Increasing con cutoff atoms    54   75 from     0.10156E-01 to     0.10309E-01 ref=     2.4176    
 checkperc> Increasing con cutoff atoms    74   77 from     0.67716E-02 to     0.72794E-02 ref=     2.0201    
 checkperc> Increasing con cutoff atoms    74   79 from     0.74379E-01 to     0.75031E-01 ref=     2.6879    
 checkperc> Increasing con cutoff atoms    80   84 from     0.83640E-02 to     0.15431E-01 ref=     2.1594    
 checkperc> Increasing con cutoff atoms    84   88 from     0.14005     to     0.14448     ref=     2.6522    
 checkperc> Increasing con cutoff atoms   112  113 from     0.56807E-02 to     0.57110E-02 ref=     1.0139    
 checkperc> Increasing con cutoff atoms   116  119 from     0.40450E-02 to     0.40696E-02 ref=     1.5414    
 checkperc> Increasing con cutoff atoms   137  138 from     0.19055E-01 to     0.20353E-01 ref=     2.1371    
 checkperc> Increasing con cutoff atoms   142  151 from     0.35066E-02 to     0.55685E-02 ref=     4.6342    
 checkperc> Increasing con cutoff atoms   142  152 from     0.54901E-02 to     0.90769E-02 ref=     5.6543    
 checkperc> Increasing con cutoff atoms   143  152 from     0.77735E-02 to     0.92446E-02 ref=     6.7249    
 checkperc> Increasing con cutoff atoms   144  152 from     0.79286E-02 to     0.82340E-02 ref=     5.2173    
 checkperc> Increasing con cutoff atoms   146  152 from     0.68672E-02 to     0.69110E-02 ref=     3.8686    
 checkperc> Increasing con cutoff atoms   149  152 from     0.44230E-02 to     0.68758E-02 ref=     2.1595    
 checkperc> Increasing con cutoff atoms   149  153 from     0.18695E-02 to     0.20493E-02 ref=     2.4442    
 checkperc> Increasing con cutoff atoms   149  154 from     0.95728E-02 to     0.10521E-01 ref=     3.4102    
 checkperc> Increasing con cutoff atoms   150  153 from     0.34496E-02 to     0.36727E-02 ref=     3.4220    
 checkperc> Increasing con cutoff atoms   151  152 from     0.10663E-02 to     0.36706E-02 ref=     1.0818    
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     22.233    
 decide> The unconnected minima in the chain and their distances are:
     8        2.23    10 
 

 tryconnect> Interpolation for minima 8_F and 10_S 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=   218
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -449.3889717     RMS=.3308497542E-01 images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   2.253     Attempts, images and iterations=     1     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.0115 Dev= 2.17% S= 2.26 time= 6.53
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    5  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=  19.48

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1235 steps. Energy=    -453.8929490       time=      12.53
 Minus side of path:                    1277 steps. Energy=    -453.9602311       time=      13.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.8929490 0.82452E-03     -453.8921245 0.68107E-01     -453.9602311   2.230   2.230   3.227  67.552
        Known (#10)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -451.5775602 0.96587E-01    -451.4809736  2.4120        -453.8929490  18.664  17.820   6.367  34.241
  10     -453.8929490 0.82452E-03    -453.8921245 0.68107E-01    -453.9602311   2.230   2.230   3.227  67.552
   5     -453.9602311  9.2843        -444.6759357  6.5417        -451.2176442  83.338  70.424   1.681 129.681
   8     -451.2176442 0.17170E-02    -451.2159272 0.42432E-01    -451.2583593   8.887   8.855   2.057 105.979
   6     -451.2583593  2.4027        -448.8556349 0.76319E-01    -448.9319541  20.061  18.608   5.652  38.570
   2     -448.9319541 0.10114E-01    -448.9218399 0.28042        -449.2022632  26.186  25.888   1.600 136.232

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

 Elapsed time=                              2142.22
 OPTIM> # of energy calls=                         26 time=           0.19 %=  0.0
 OPTIM> # of energy+gradient calls=            176941 time=        1306.78 %= 61.0
 OPTIM> # of energy+gradient+Hessian calls=      1524 time=         421.67 %= 19.7
