
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> input coordinates for AMBER9 system will be read from 
start
start               

          -------------------------------------------------------
          Amber 9  SANDER                              2006
          -------------------------------------------------------

| Run on 05/27/2012 at 22:17:00
  [-O]verwriting output

File Assignments:
|  MDIN: min.in                                                                
| MDOUT: min.out                                                               
|INPCRD: coords.inpcrd                                                         
|  PARM: coords.prmtop                                                         
|RESTRT: coords.rst                                                            
|  REFC: refc                                                                  
| MDVEL: mdvel                                                                 
|  MDEN: mden                                                                  
| MDCRD: coords.mdcrd                                                          
|MDINFO: mdinfo                                                                
|INPDIP: inpdip                                                                
|RSTDIP: rstdip                                                                


 Here is the input file:

Minimization                                                                   
&cntrl                                                                         
   imin=1, maxcyc=1, ncyc=1,                                                   
   igb=2, saltcon=0.2,                                                         
   ntpr=1, ntx=1, ntb=0,                                                       
   cut = 999.0                                                                 
 /                                                                             
	                                                                              

--------------------------------------------------------------------------------
   1.  RESOURCE   USE: 
--------------------------------------------------------------------------------

| Flags:                                                                        
| New format PARM file being parsed.
| Version =    1.000 Date = 12/07/08 Time = 15:32:39
 NATOM  =     107 NTYPES =      11 NBONH =      48 MBONA  =      59
 NTHETH =     105 MTHETA =      79 NPHIH =     235 MPHIA  =     150
 NHPARM =       0 NPARM  =       0 NNB   =     560 NRES   =       7
 NBONA  =      59 NTHETA =      79 NPHIA =     150 NUMBND =      18
 NUMANG =      35 NPTRA  =      25 NATYP =      14 NPHB   =       0
 IFBOX  =       0 NMXRS  =      22 IFCAP =       0 NEXTRA =       0
 NCOPY  =       0

 Implicit solvent radii are modified Bondi radii (mbondi)                                                   

|     Memory Use     Allocated
|     Real                7111
|     Hollerith            651
|     Integer            25418
|     Max Pairs              1
|     nblistReal             0
|     nblist Int             0
|       Total              157 kbytes
| Duplicated    0 dihedrals
| Duplicated    0 dihedrals

--------------------------------------------------------------------------------
   2.  CONTROL  DATA  FOR  THE  RUN
--------------------------------------------------------------------------------

                                                                                

General flags:
     imin    =       1, nmropt  =       0
     ifswitch=       0, fswitchbeta=  10.000
 mdread> no continuous cutoff will be used for non-bonded terms

Nature and format of input:
     ntx     =       1, irest   =       0, ntrx    =       1

Nature and format of output:
     ntxo    =       1, ntpr    =       1, ntrx    =       1, ntwr    =     500
     iwrap   =       0, ntwx    =       0, ntwv    =       0, ntwe    =       0
     ioutfm  =       0, ntwprt  =       0, idecomp =       0, rbornstat=      0

Potential function:
     ntf     =       1, ntb     =       0, igb     =       2, nsnb    =      25
     ipol    =       0, gbsa    =       0, iesp    =       0
     dielc   =   1.00000, cut     = 999.00000, intdiel =   1.00000
     saltcon =   0.20000, offset  =   0.09000, gbalpha=    0.80000
     gbbeta  =   0.00000, gbgamma =   2.90912, surften =   0.00500
     rdt     =   0.00000, rgbmax  =  25.00000
     alpb  =        0
     scnb    =   2.00000, scee    =   1.20000

Frozen or restrained atoms:
     ibelly  =       0, ntr     =       0

Energy minimization:
     maxcyc  =       1, ncyc    =       1, ntmin   =       1
     dx0     =   0.01000, drms    =   0.00010
|  INFO: Old style inpcrd file read


--------------------------------------------------------------------------------
   3.  ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

                                                                                
 begin time read from input coords =     0.000 ps

 Number of triangulated 3-point waters found:        0
 getparams> Number of atoms (or variables)  determined as    107
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=    17
read argument: coords.prmtop 
Reading parm file (coords.prmtop)
title:
                                                                                
 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  321 Cartesian coordinates will be optimised for  107 AMBER atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -533.2726971     RMS force=    0.9335236956E-06
 OPTIM> Final energy  =    -532.6533047     RMS force=    0.9861961125E-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      27.02908668    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     16112.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.23     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=    37
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    227 fraction=    0.990000 images=     5 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    252 steps, energy/image=    -75.99453740     RMS=26.69621586     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   36.43     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 350 RMS= 0.1260 Dev= 3.16% S= 30.73 time= 7.33
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         68
 DNEB run yielded 2 true transition state(s) time=  13.69

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     607 steps. Energy=    -535.2494145       time=       1.49
 Minus side of path:                     601 steps. Energy=    -533.2726971       time=       1.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2494145  2.3260         -532.9234135 0.34928         -533.2726971   6.242   4.747  14.425   7.418
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     713 steps. Energy=    -534.6241129       time=       1.86
 Minus side of path:                     792 steps. Energy=    -530.6506651       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -534.6241129  4.9915         -529.6325759  1.0181         -530.6506651  28.299  22.147   2.239  47.791
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    18   19 from     0.62618E-02 to     0.66308E-02 ref=     2.2043    
 checkperc> Increasing con cutoff atoms    42   43 from     0.18842E-02 to     0.18979E-02 ref=     1.0902    
 checkperc> Increasing con cutoff atoms    61   62 from     0.14512E-01 to     0.16462E-01 ref=     2.1515    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     6485.7    
 decide> The unconnected minima in the chain and their distances are:
     2       17.16     4     4       11.21     3 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    94
 intlbfgs> Backtracking      2 steps, current active atoms=    97
 intlbfgs> Backtracking      3 steps, current active atoms=   107
 intlbfgs> Backtracking      4 steps, current active atoms=   107
 intlbfgs> Backtracking      5 steps, current active atoms=   107
 intlbfgs> Backtracking      6 steps, current active atoms=   107
 intlbfgs> Backtracking      7 steps, current active atoms=   107
 intlbfgs> Backtracking      8 steps, current active atoms=   107
 intlbfgs> Backtracking      9 steps, current active atoms=   107
 intlbfgs> Backtracking     10 steps, current active atoms=   107
 intlbfgs> Backtracking     11 steps, current active atoms=   107
 intlbfgs> Backtracking     12 steps, current active atoms=   107
 intlbfgs> Backtracking     13 steps, current active atoms=   107
 intlbfgs> Backtracking     14 steps, current active atoms=   107
 intlbfgs> Backtracking     15 steps, current active atoms=   107
 intlbfgs> Backtracking     16 steps, current active atoms=   107
 intlbfgs> Backtracking     17 steps, current active atoms=   107
 intlbfgs> switch on true potential at step   4439 fraction=    0.990000 images=     4 time=       2.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   4464 steps, energy/image=    -512.2982447     RMS=2.306238633     images=   4
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   29.51     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 280 RMS= 0.4817 Dev= 1.33% S= 22.58 time= 4.65
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        124
 DNEB run yielded 1 true transition state(s) time=  12.10

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     638 steps. Energy=    -526.9042991       time=       1.55
 Minus side of path:                     876 steps. Energy=    -535.1937886       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -526.9042991  1.2984         -525.6058498  9.5879         -535.1937886  23.752  22.933   3.108  34.424
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    22   26 from     0.19868E-01 to     0.20462E-01 ref=     2.4910    
 checkperc> Increasing con cutoff atoms    26   29 from     0.13953E-01 to     0.23411E-01 ref=     2.1560    
 checkperc> Increasing con cutoff atoms    74   84 from     0.60531E-02 to     0.70691E-02 ref=     1.5482    
 checkperc> Increasing con cutoff atoms    84   86 from     0.40475E-02 to     0.52680E-02 ref=     1.3424    
 checkperc> Increasing con cutoff atoms    84   87 from     0.12454E-01 to     0.14043E-01 ref=     2.0108    
 checkperc> Increasing con cutoff atoms    84   88 from     0.36906E-01 to     0.44874E-01 ref=     2.5200    
 checkperc> Increasing con cutoff atoms    85   88 from     0.79914E-01 to     0.88115E-01 ref=     2.9002    
 checkperc> Increasing con cutoff atoms    86   88 from     0.67363E-02 to     0.70652E-02 ref=     1.4770    
 checkperc> Increasing con cutoff atoms    86   90 from     0.49807E-01 to     0.60469E-01 ref=     2.4904    
 checkperc> Increasing con cutoff atoms    88   91 from     0.11201E-01 to     0.13087E-01 ref=     2.1541    
 checkperc> Increasing con cutoff atoms    88   98 from     0.59824E-01 to     0.60212E-01 ref=     5.2060    
 checkperc> Increasing con cutoff atoms    88   99 from     0.68312E-01 to     0.73410E-01 ref=     6.5262    
 checkperc> Increasing con cutoff atoms    91   92 from     0.87676E-02 to     0.11749E-01 ref=     1.7503    
 checkperc> Increasing con cutoff atoms    94   96 from     0.14061E-02 to     0.14872E-02 ref=     1.4090    
 checkperc> Increasing con cutoff atoms    94   99 from     0.79054E-02 to     0.82841E-02 ref=     3.6878    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_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=    92
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -528.2490717     RMS=1.316394453     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   13.70     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.6693 Dev= 0.90% S= 12.83 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   4.69

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     605 steps. Energy=    -535.2494145       time=       1.46
 Minus side of path:                     645 steps. Energy=    -534.6241129       time=       1.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2494145  1.3654         -533.8840039 0.74011         -534.6241129  14.145  11.232   9.053  11.819
        Known (#3)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7122.4    
 decide> The unconnected minima in the chain and their distances are:
     2       19.22     5 
 

 tryconnect> Interpolation for minima 2_F and 5_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=    38
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -520.6601662     RMS=1.517163628     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   25.42     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.1597 Dev= 1.87% S= 20.48 time= 3.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   7.92

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     666 steps. Energy=    -532.6533047       time=       1.63
 Minus side of path:                     785 steps. Energy=    -533.0859510       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6533047  1.6846         -530.9686901  2.1173         -533.0859510  19.743  17.135   5.468  19.568
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     5198.5    
 decide> The unconnected minima in the chain and their distances are:
     8       17.05     6     7        6.10     3 
 

 tryconnect> Interpolation for minima 6_U 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=    43
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    147 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    172 steps, energy/image=    -513.6174461     RMS=1.647561755     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   21.53     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.9168 Dev= 1.59% S= 21.08 time= 2.55
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   7.61
 isnewts> transition state is the same as number        3 energy=     -525.6058498413
 tryconnect> Try the path again for ts      1 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:                     620 steps. Energy=    -526.9042991       time=       1.49
 Minus side of path:                     871 steps. Energy=    -535.1937886       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -526.9042991  1.2984         -525.6058498  9.5879         -535.1937886  23.750  22.932   3.089  34.637
        Known (#6)                                              Known (#7)
 Connection established between members of the U 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=    99
 intlbfgs> Freezing     92 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=    -529.6469569     RMS=.1816929836     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   6.492     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0683 Dev= 0.11% S= 6.12 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.54

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     574 steps. Energy=    -535.1937886       time=       1.37
 Minus side of path:                     571 steps. Energy=    -535.2494145       time=       1.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.1937886 0.59036E-01     -535.1347523 0.11466         -535.2494145   6.257   6.101   6.801  15.734
        Known (#7)                                              Known (#3)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7547.4    
 decide> The unconnected minima in the chain and their distances are:
     2       19.59     6 
 

 tryconnect> Interpolation for minima 2_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    36
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    159 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    184 steps, energy/image=    -507.3401437     RMS=1.837845495     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   29.78     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 280 RMS= 0.2813 Dev= 2.60% S= 24.16 time= 4.54
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   9.11

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     840 steps. Energy=    -532.6533047       time=       2.16
 Minus side of path:                     635 steps. Energy=    -528.5157245       time=       1.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -532.6533047  4.9017         -527.7515835 0.76414         -528.5157245  21.203  18.512   2.513  42.581
        Known (#2)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    26   36 from     0.43689E-02 to     0.48471E-02 ref=     1.5487    
 checkperc> Increasing con cutoff atoms    26   37 from     0.12674E-01 to     0.13002E-01 ref=     2.4114    
 checkperc> Increasing con cutoff atoms    39   41 from     0.78866E-01 to     0.11282     ref=     2.9344    
 checkperc> Increasing con cutoff atoms    40   44 from     0.15230E-01 to     0.15957E-01 ref=     2.1672    
 checkperc> Increasing con cutoff atoms    70   72 from     0.43722E-02 to     0.48976E-02 ref=     1.3407    
 checkperc> Increasing con cutoff atoms    71   74 from     0.61561E-01 to     0.61800E-01 ref=     2.8619    
 checkperc> Increasing con cutoff atoms    72   74 from     0.68099E-02 to     0.69167E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    72   84 from     0.52138E-01 to     0.64334E-01 ref=     2.5229    
 checkperc> Increasing con cutoff atoms    73   74 from     0.21445E-01 to     0.27274E-01 ref=     2.1263    
 checkperc> Increasing con cutoff atoms    74   85 from     0.22580E-01 to     0.26427E-01 ref=     2.4213    
 checkperc> Increasing con cutoff atoms    74   88 from     0.38827E-01 to     0.41043E-01 ref=     3.8752    
 checkperc> Increasing con cutoff atoms    88   93 from     0.28096E-01 to     0.32035E-01 ref=     2.5960    
 checkperc> Increasing con cutoff atoms    88  105 from     0.53964E-02 to     0.56706E-02 ref=     1.5440    
 checkperc> Increasing con cutoff atoms    88  106 from     0.13025E-01 to     0.15228E-01 ref=     2.4267    
 checkperc> Increasing con cutoff atoms    89  105 from     0.14242E-01 to     0.17316E-01 ref=     2.1233    
 checkperc> Increasing con cutoff atoms    90   94 from     0.90505E-02 to     0.96327E-02 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   97 from     0.10461E-01 to     0.11405E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    94   98 from     0.21809E-02 to     0.30416E-02 ref=     2.4439    
 checkperc> Increasing con cutoff atoms    94  103 from     0.22654E-02 to     0.24332E-02 ref=     2.4379    
 checkperc> Increasing con cutoff atoms    96  103 from     0.43725E-02 to     0.47853E-02 ref=     2.8178    
 checkperc> Increasing con cutoff atoms    96  104 from     0.44053E-02 to     0.47956E-02 ref=     3.9005    
 checkperc> Increasing con cutoff atoms    97  101 from     0.48885E-02 to     0.49795E-02 ref=     3.4193    
 checkperc> Increasing con cutoff atoms    97  103 from     0.63930E-02 to     0.63974E-02 ref=     3.8972    
 checkperc> Increasing con cutoff atoms    97  104 from     0.61705E-02 to     0.62220E-02 ref=     4.9800    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3801.5    
 decide> The unconnected minima in the chain and their distances are:
     9       15.59     4 
 

 tryconnect> Interpolation for minima 4_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=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    141 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    166 steps, energy/image=    -167.7247064     RMS=33.20494505     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   27.24     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.1285 Dev= 1.48% S= 19.77 time= 4.55
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   7.41

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     609 steps. Energy=    -527.1850584       time=       1.47
 Minus side of path:                     724 steps. Energy=    -533.9048769       time=       1.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.1850584  4.6243         -522.5607884  11.344         -533.9048769  15.146  10.989   2.942  36.374
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    86   89 from     0.19827E-01 to     0.20698E-01 ref=     2.0896    
 checkperc> Increasing con cutoff atoms    88   92 from     0.14437E-01 to     0.15652E-01 ref=     2.1579    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     5231.3    
 decide> The unconnected minima in the chain and their distances are:
     9        8.11    10    10       16.73     6 
 

 tryconnect> Interpolation for minima 9_F and 10_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=    93
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -521.8819821     RMS=.8090545739     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      9    10 dist=   8.896     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4938 Dev= 0.66% S= 8.47 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.21

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     616 steps. Energy=    -527.1850584       time=       1.49
 Minus side of path:                     619 steps. Energy=    -528.1630663       time=       1.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.1850584 0.39535E-01     -527.1455234  1.0175         -528.1630663   4.209   3.829   9.269  11.544
        Known (#10)                                             *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    19   20 from     0.32303E-02 to     0.33458E-02 ref=     1.0115    
 checkperc> Increasing con cutoff atoms    26   37 from     0.13002E-01 to     0.13446E-01 ref=     2.4114    
 checkperc> Increasing con cutoff atoms    39   41 from     0.11282     to     0.12258     ref=     2.9344    
 checkperc> Increasing con cutoff atoms    40   44 from     0.15957E-01 to     0.17261E-01 ref=     2.1672    
 checkperc> Increasing con cutoff atoms    70   72 from     0.48976E-02 to     0.49640E-02 ref=     1.3407    
 checkperc> Increasing con cutoff atoms    71   74 from     0.61800E-01 to     0.64120E-01 ref=     2.8619    
 checkperc> Increasing con cutoff atoms    73   74 from     0.27274E-01 to     0.28183E-01 ref=     2.1263    
 checkperc> Increasing con cutoff atoms    74   85 from     0.26427E-01 to     0.28688E-01 ref=     2.4213    
 checkperc> Increasing con cutoff atoms    74   88 from     0.41043E-01 to     0.45653E-01 ref=     3.8752    
 checkperc> Increasing con cutoff atoms    88   93 from     0.32035E-01 to     0.32700E-01 ref=     2.5960    
 checkperc> Increasing con cutoff atoms    88  105 from     0.56706E-02 to     0.61757E-02 ref=     1.5440    
 checkperc> Increasing con cutoff atoms    89  105 from     0.17316E-01 to     0.18065E-01 ref=     2.1233    
 checkperc> Increasing con cutoff atoms    90   94 from     0.96327E-02 to     0.10245E-01 ref=     2.5385    
 checkperc> Increasing con cutoff atoms    90   96 from     0.76337E-02 to     0.78015E-02 ref=     3.8355    
 checkperc> Increasing con cutoff atoms    90   97 from     0.11405E-01 to     0.12325E-01 ref=     4.7023    
 checkperc> Increasing con cutoff atoms    93   98 from     0.44944E-02 to     0.47803E-02 ref=     2.8269    
 checkperc> Increasing con cutoff atoms    94   98 from     0.30416E-02 to     0.32799E-02 ref=     2.4439    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_S and 10_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=    59
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     77 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -341.7686465     RMS=21.20095585     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   22.40     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.1270 Dev= 0.97% S= 17.90 time= 2.56
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   5.80

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     662 steps. Energy=    -527.1850584       time=       1.62
 Minus side of path:                     923 steps. Energy=    -529.0579517       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -527.1850584  3.8284         -523.3566189  5.7013         -529.0579517  35.726  32.125   4.617  23.177
        Known (#10)                                             *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    76   81 from     0.24142E-01 to     0.25847E-01 ref=     2.4652    
 checkperc> Increasing con cutoff atoms    76   82 from     0.44864E-01 to     0.49930E-01 ref=     2.6297    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     5331.2    
 decide> The unconnected minima in the chain and their distances are:
     9        7.46    12    11       16.98     4 
 

 tryconnect> Interpolation for minima 9_F and 12_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=    96
 intlbfgs> Freezing     92 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=    -504.2099055     RMS=12.28054905     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   15.06     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.3169 Dev= 0.64% S= 7.90 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     593 steps. Energy=    -528.1630663       time=       1.42
 Minus side of path:                     635 steps. Energy=    -528.5157245       time=       1.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -528.1630663 0.23334         -527.9297279 0.58600         -528.5157245   8.894   7.461  10.212  10.478
        Known (#12)                                             Known (#9)
 Unconnected minimum 12 found its way to F set.

 tryconnect> Interpolation for minima 4_S and 11_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=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    129 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    154 steps, energy/image=    -466.8853981     RMS=15.23409559     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      4    11 dist=   23.34     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 245 RMS= 0.1299 Dev= 1.23% S= 19.62 time= 3.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.57

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     643 steps. Energy=    -535.0585982       time=       1.56
 Minus side of path:                     819 steps. Energy=    -536.2380523       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.0585982  2.4409         -532.6176539  3.6204         -536.2380523  21.394  13.358   2.778  38.519
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    80   83 from     0.20001E-01 to     0.20493E-01 ref=     2.4219    
 checkperc> Increasing con cutoff atoms    10   15 from     0.94316E-01 to     0.97672E-01 ref=     2.6487    
 checkperc> Increasing con cutoff atoms    10   16 from     0.10806     to     0.16870     ref=     2.6889    
 checkperc> Increasing con cutoff atoms    10   17 from     0.25887E-01 to     0.32355E-01 ref=     3.8360    
 checkperc> Increasing con cutoff atoms    10   18 from     0.14053     to     0.15158     ref=     4.4150    
 checkperc> Increasing con cutoff atoms    13   15 from     0.78076E-01 to     0.14093     ref=     2.4751    
 checkperc> Increasing con cutoff atoms    13   17 from     0.10433     to     0.16071     ref=     2.8162    
 checkperc> Increasing con cutoff atoms    13   23 from     0.38212E-01 to     0.46680E-01 ref=     3.2408    
 checkperc> Increasing con cutoff atoms    13   24 from     0.65105E-01 to     0.69351E-01 ref=     2.5366    
 checkperc> Increasing con cutoff atoms    13   25 from     0.12202     to     0.12373     ref=     2.2198    
 checkperc> Increasing con cutoff atoms    13   27 from     0.12124     to     0.14985     ref=     4.4140    
 checkperc> Increasing con cutoff atoms    13   28 from     0.11412     to     0.14430     ref=     4.6482    
 checkperc> Increasing con cutoff atoms    16   22 from     0.10379     to     0.16664     ref=     2.8364    
 checkperc> Increasing con cutoff atoms    17   22 from     0.12314     to     0.15112     ref=     3.0914    
 checkperc> Increasing con cutoff atoms    20   21 from     0.84851E-02 to     0.89545E-02 ref=     1.7601    
 checkperc> Increasing con cutoff atoms    22   23 from     0.24263E-02 to     0.27309E-02 ref=     1.2317    
 checkperc> Increasing con cutoff atoms    36   37 from     0.30746E-02 to     0.32815E-02 ref=     1.2309    
 checkperc> Increasing con cutoff atoms    39   40 from     0.13509E-01 to     0.16500E-01 ref=     2.1369    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     5542.4    
 decide> The unconnected minima in the chain and their distances are:
    11       17.58    15    14        4.55     3 
 

 tryconnect> Interpolation for minima 11_F and 15_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=    37
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -425.5802588     RMS=32.06920730     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     11    15 dist=   24.86     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 245 RMS= 0.1423 Dev= 0.49% S= 17.88 time= 3.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.74

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     635 steps. Energy=    -533.9048769       time=       1.54
 Minus side of path:                     684 steps. Energy=    -536.2380523       time=       1.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -533.9048769 0.47293         -533.4319478  2.8061         -536.2380523  18.012  17.580   1.951  54.849
        Known (#11)                                             Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 14_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=   103
 intlbfgs> Freezing     92 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -523.9905119     RMS=8.673265863     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      3    14 dist=   12.68     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.3396 Dev= 0.96% S= 4.65 time= 0.64
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.24

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     609 steps. Energy=    -535.2494145       time=       1.47
 Minus side of path:                     603 steps. Energy=    -535.0585982       time=       1.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -535.2494145 0.26060         -534.9888178 0.69780E-01     -535.0585982   5.176   4.555   6.967  15.358
        Known (#3)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -533.2726971 0.34928        -532.9234135  2.3260        -535.2494145   6.242   4.747  14.425   7.418
  15     -535.2494145 0.26060        -534.9888178 0.69780E-01    -535.0585982   5.176   4.555   6.967  15.358
  13     -535.0585982  2.4409        -532.6176539  3.6204        -536.2380523  21.394  13.358   2.778  38.519
  14     -536.2380523  2.8061        -533.4319478 0.47293        -533.9048769  18.012  17.580   1.951  54.849
   9     -533.9048769  11.344        -522.5607884  4.6243        -527.1850584  15.146  10.989   2.942  36.374
  10     -527.1850584 0.39535E-01    -527.1455234  1.0175        -528.1630663   4.209   3.829   9.269  11.544
  12     -528.1630663 0.23334        -527.9297279 0.58600        -528.5157245   8.894   7.461  10.212  10.478
   8     -528.5157245 0.76414        -527.7515835  4.9017        -532.6533047  21.203  18.512   2.513  42.581

 Number of TS in the path       =      8
 Number of cycles               =      9

 Elapsed time=                               194.93
 OPTIM> # of energy calls=                         28 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=             52190 time=         103.81 %= 53.3
 OPTIM> # of energy+gradient+Hessian calls=       890 time=          47.93 %= 24.6
