
 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 22:13:28
  [-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=    -455.8682431     RMS force=    0.9645651013E-06
 OPTIM> Final energy  =    -455.5444822     RMS force=    0.9927468415E-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    16   36 from     0.44278E-02 to     0.45338E-02 ref=     1.5454    
 checkperc> Increasing con cutoff atoms    21   34 from     0.44130E-02 to     0.44660E-02 ref=     2.9736    
 checkperc> Increasing con cutoff atoms    23   34 from     0.36344E-02 to     0.45051E-02 ref=     5.1294    
 checkperc> Increasing con cutoff atoms    24   33 from     0.16194E-02 to     0.16487E-02 ref=     3.5423    
 checkperc> Increasing con cutoff atoms    26   33 from     0.12466E-02 to     0.13938E-02 ref=     2.4209    
 checkperc> Increasing con cutoff atoms    31   34 from     0.17415E-02 to     0.18485E-02 ref=     2.1569    
 checkperc> Increasing con cutoff atoms   142  154 from     0.17192E-01 to     0.17758E-01 ref=     4.2001    
 checkperc> Increasing con cutoff atoms   153  155 from     0.18301E-02 to     0.20022E-02 ref=     1.4137    
 checkperc> Increasing con cutoff atoms   158  161 from     0.19642E-01 to     0.21206E-01 ref=     2.0917    
 checkperc> Increasing con cutoff atoms   199  216 from     0.13209E-01 to     0.13460E-01 ref=     2.1136    
 checkperc> Increasing con cutoff atoms   209  211 from     0.46044E-03 to     0.73486E-03 ref=     1.0945    
 initialise> Interpolation metric value for minima 1 and 2 is      26.39199325    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     13039.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.51     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=   103
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    273 fraction=    0.990000 images=     3 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    298 steps, energy/image=    -284.4801539     RMS=17.18238827     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   29.19     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.5232 Dev= 4.01% S= 28.05 time= 16.62
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=  39.38

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1251 steps. Energy=    -455.9228728       time=      12.80
 Minus side of path:                    1273 steps. Energy=    -456.5911480       time=      13.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.9228728 0.41632         -455.5065498  1.0846         -456.5911480   7.105   6.762   8.071  27.011
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    21   34 from     0.44660E-02 to     0.45006E-02 ref=     2.9736    
 checkperc> Increasing con cutoff atoms    23   34 from     0.45051E-02 to     0.47027E-02 ref=     5.1294    
 checkperc> Increasing con cutoff atoms    93   96 from     0.11841E-01 to     0.12755E-01 ref=     2.1627    
 checkperc> Increasing con cutoff atoms    93   97 from     0.86438E-02 to     0.92070E-02 ref=     2.1620    
 checkperc> Increasing con cutoff atoms    95   96 from     0.10337E-02 to     0.11373E-02 ref=     1.0904    
 checkperc> Increasing con cutoff atoms   199  216 from     0.13460E-01 to     0.13755E-01 ref=     2.1136    
 checkperc> Increasing con cutoff atoms   210  211 from     0.51459E-02 to     0.56665E-02 ref=     1.7651    
 checkperc> Increasing con cutoff atoms    21   34 from     0.45006E-02 to     0.45051E-02 ref=     2.9736    
 checkperc> Increasing con cutoff atoms   100  102 from     0.37395E-02 to     0.37508E-02 ref=     1.0120    
 checkperc> Increasing con cutoff atoms   199  216 from     0.13755E-01 to     0.14214E-01 ref=     2.1136    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     11345.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.02     3     3        8.60     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=   111
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    108 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    133 steps, energy/image=    -450.6194908     RMS=.1392475717     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   26.19     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 245 RMS= 0.0167 Dev= 0.24% S= 22.12 time= 12.75
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=  34.74

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1285 steps. Energy=    -455.5444822       time=      13.29
 Minus side of path:                    1278 steps. Energy=    -455.9228728       time=      13.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -455.5444822 0.98087E-01     -455.4463957 0.47648         -455.9228728  22.925  22.022   3.278  66.509
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_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    302 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    327 steps, energy/image=    -443.8629681     RMS=1.072418132     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   13.85     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.7994 Dev= 2.61% S= 11.74 time= 4.17
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 116.03
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     834.89    
 decide> The unconnected minima in the chain and their distances are:
     4        9.40     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=   197
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   210
 intlbfgs> switch on true potential at step    325 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    350 steps, energy/image=    -440.6032999     RMS=.7708966231     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   11.82     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.4929 Dev= 1.68% S= 11.54 time= 2.35
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 132.20
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1277.0    
 decide> The unconnected minima in the chain and their distances are:
     3        8.60     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=   209
 intlbfgs> Freezing    203 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    192 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    217 steps, energy/image=    -447.9486755     RMS=.6602156826     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   13.31     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0532 Dev= 3.49% S= 19.22 time= 136.76
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=  52.12

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1226 steps. Energy=    -458.8646876       time=      12.34
 Minus side of path:                    1237 steps. Energy=    -460.6408436       time=      12.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -458.8646876  5.7087         -453.1559669  7.4849         -460.6408436  19.699  18.803   7.156  30.464
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    18   25 from     0.82652E-02 to     0.14273E-01 ref=     4.5919    
 checkperc> Increasing con cutoff atoms    21   25 from     0.74080E-02 to     0.94780E-02 ref=     3.1995    
 checkperc> Increasing con cutoff atoms    22   25 from     0.59001E-02 to     0.10717E-01 ref=     2.1146    
 checkperc> Increasing con cutoff atoms    23   25 from     0.68780E-02 to     0.86418E-02 ref=     2.5636    
 checkperc> Increasing con cutoff atoms    24   25 from     0.55957E-02 to     0.60052E-02 ref=     1.0185    
 checkperc> Increasing con cutoff atoms    29   31 from     0.53786E-03 to     0.66823E-03 ref=     1.4063    
 checkperc> Increasing con cutoff atoms    29   34 from     0.14292E-02 to     0.20347E-02 ref=     3.4183    
 checkperc> Increasing con cutoff atoms    31   34 from     0.18485E-02 to     0.19908E-02 ref=     2.1569    
 checkperc> Increasing con cutoff atoms   107  108 from     0.84621E-03 to     0.90951E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   195  197 from     0.67694E-02 to     0.82274E-02 ref=     3.1381    
 checkperc> Increasing con cutoff atoms   199  216 from     0.14214E-01 to     0.15604E-01 ref=     2.1136    
 checkperc> Increasing con cutoff atoms   210  211 from     0.56665E-02 to     0.58036E-02 ref=     1.7651    
 checkperc> Increasing con cutoff atoms   216  217 from     0.98161E-03 to     0.10138E-02 ref=     1.2533    
 checkperc> Increasing con cutoff atoms    18   25 from     0.14273E-01 to     0.15138E-01 ref=     4.5919    
 checkperc> Increasing con cutoff atoms    22   25 from     0.10717E-01 to     0.12106E-01 ref=     2.1146    
 checkperc> Increasing con cutoff atoms    23   25 from     0.86418E-02 to     0.11190E-01 ref=     2.5636    
 checkperc> Increasing con cutoff atoms    24   26 from     0.10662E-02 to     0.12049E-02 ref=     1.3785    
 checkperc> Increasing con cutoff atoms    24   27 from     0.25343E-02 to     0.26947E-02 ref=     2.5532    
 checkperc> Increasing con cutoff atoms    24   29 from     0.20320E-02 to     0.21615E-02 ref=     3.7645    
 checkperc> Increasing con cutoff atoms    25   28 from     0.12529E-01 to     0.16772E-01 ref=     2.8914    
 checkperc> Increasing con cutoff atoms    25   30 from     0.95609E-02 to     0.96090E-02 ref=     5.0812    
 checkperc> Increasing con cutoff atoms    28   29 from     0.27516E-02 to     0.33663E-02 ref=     2.1631    
 checkperc> Increasing con cutoff atoms    28   30 from     0.38496E-02 to     0.50836E-02 ref=     2.4960    
 checkperc> Increasing con cutoff atoms    28   31 from     0.25380E-02 to     0.27477E-02 ref=     3.4147    
 checkperc> Increasing con cutoff atoms   142  154 from     0.17758E-01 to     0.18334E-01 ref=     4.2001    
 checkperc> Increasing con cutoff atoms   143  154 from     0.23149E-01 to     0.23739E-01 ref=     5.1426    
 checkperc> Increasing con cutoff atoms   154  155 from     0.53202E-02 to     0.55100E-02 ref=     2.1577    
 checkperc> Increasing con cutoff atoms   198  203 from     0.44535E-01 to     0.44891E-01 ref=     2.5984    
 checkperc> Increasing con cutoff atoms   199  216 from     0.15604E-01 to     0.17174E-01 ref=     2.1136    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1669.8    
 decide> The unconnected minima in the chain and their distances are:
     4        9.40     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=   197
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    101 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    126 steps, energy/image=    -445.4382118     RMS=.6628961076     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   15.50     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0969 Dev= 4.59% S= 17.30 time= 136.84
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=  24.39

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1865 steps. Energy=    -460.6408436       time=      22.90
 Minus side of path:                    1271 steps. Energy=    -455.8682431       time=      13.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -460.6408436  13.989         -446.6514324  9.2168         -455.8682431  32.249  26.408   1.555 140.193
        Known (#6)                                              Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     8547.4    
 decide> The unconnected minima in the chain and their distances are:
     4       20.43     6 
 

 tryconnect> Interpolation for minima 4_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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    160 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    185 steps, energy/image=    -284.3918257     RMS=102.3446577     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   29.17     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 280 RMS= 0.0534 Dev= 0.68% S= 20.81 time= 16.58
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=  38.49

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1234 steps. Energy=    -456.5911480       time=      12.47
 Minus side of path:                    1765 steps. Energy=    -460.6408436       time=      21.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -456.5911480 0.20434E-01     -456.5707140  4.0701         -460.6408436  21.738  20.430   1.612 135.272
        Known (#4)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -455.8682431  9.2168        -446.6514324  13.989        -460.6408436  32.249  26.408   1.555 140.193
   5     -460.6408436  4.0701        -456.5707140 0.20434E-01    -456.5911480  21.738  20.430   1.612 135.272
   1     -456.5911480  1.0846        -455.5065498 0.41632        -455.9228728   7.105   6.762   8.071  27.011
   2     -455.9228728 0.47648        -455.4463957 0.98087E-01    -455.5444822  22.925  22.022   3.278  66.509

 Number of TS in the path       =      4
 Number of cycles               =      6

 Elapsed time=                               922.21
 OPTIM> # of energy calls=                         14 time=           0.10 %=  0.0
 OPTIM> # of energy+gradient calls=             70207 time=         514.99 %= 55.8
 OPTIM> # of energy+gradient+Hessian calls=       768 time=         211.14 %= 22.9
