
 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 22:11:21
  [-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=    -453.7577854     RMS force=    0.9929389878E-06
 OPTIM> Final energy  =    -451.2610977     RMS force=    0.9648242216E-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    20   25 from     0.84886E-01 to     0.91966E-01 ref=     5.2385    
 checkperc> Increasing con cutoff atoms    22   27 from     0.20176E-02 to     0.22022E-02 ref=     3.6652    
 checkperc> Increasing con cutoff atoms    74   79 from     0.74379E-01 to     0.83642E-01 ref=     2.6879    
 checkperc> Increasing con cutoff atoms    76   79 from     0.12561E-01 to     0.14438E-01 ref=     2.0951    
 checkperc> Increasing con cutoff atoms    77   79 from     0.86912E-01 to     0.10250     ref=     2.8993    
 checkperc> Increasing con cutoff atoms    90   91 from     0.14402E-01 to     0.15735E-01 ref=     2.2448    
 checkperc> Increasing con cutoff atoms    91   95 from     0.27361E-01 to     0.29259E-01 ref=     2.4426    
 checkperc> Increasing con cutoff atoms   146  147 from     0.82214E-03 to     0.94675E-03 ref=     1.4032    
 checkperc> Increasing con cutoff atoms   206  208 from     0.19298E-02 to     0.19335E-02 ref=     1.0900    
 checkperc> Increasing con cutoff atoms   209  210 from     0.87528E-03 to     0.97005E-03 ref=     1.0942    
 initialise> Interpolation metric value for minima 1 and 2 is      456.9700570    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     24028.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.40     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=   116
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   158
 intlbfgs> Backtracking      2 steps, current active atoms=   160
 intlbfgs> Backtracking      3 steps, current active atoms=   164
 intlbfgs> Backtracking      4 steps, current active atoms=   162
 intlbfgs> Backtracking      5 steps, current active atoms=   159
 intlbfgs> Backtracking      6 steps, current active atoms=   156
 intlbfgs> Backtracking      7 steps, current active atoms=   159
 intlbfgs> Backtracking      8 steps, current active atoms=   159
 intlbfgs> Backtracking      9 steps, current active atoms=   175
 intlbfgs> Backtracking     10 steps, current active atoms=   179
 intlbfgs> Backtracking     11 steps, current active atoms=   170
 intlbfgs> Backtracking     12 steps, current active atoms=   186
 intlbfgs> Backtracking     13 steps, current active atoms=   217
 intlbfgs> Backtracking     14 steps, current active atoms=   212
 intlbfgs> Backtracking     15 steps, current active atoms=   211
 intlbfgs> Backtracking     16 steps, current active atoms=   205
 intlbfgs> Backtracking     17 steps, current active atoms=   216
 intlbfgs> Backtracking     18 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   216
 intlbfgs> Backtracking     20 steps, current active atoms=   218
 intlbfgs> Backtracking     21 steps, current active atoms=   218
 intlbfgs> Backtracking     22 steps, current active atoms=   217
 intlbfgs> Backtracking     23 steps, current active atoms=   218
 intlbfgs> Backtracking     24 steps, current active atoms=   218
 intlbfgs> Backtracking     25 steps, current active atoms=   217
 intlbfgs> Backtracking     26 steps, current active atoms=   218
 intlbfgs> Backtracking     27 steps, current active atoms=   218
 intlbfgs> Backtracking     28 steps, current active atoms=   218
 intlbfgs> Backtracking     29 steps, current active atoms=   218
 intlbfgs> Backtracking     30 steps, current active atoms=   218
 intlbfgs> Backtracking     31 steps, current active atoms=   218
 intlbfgs> Backtracking     32 steps, current active atoms=   218
 intlbfgs> Backtracking     33 steps, current active atoms=   218
 intlbfgs> Backtracking     34 steps, current active atoms=   218
 intlbfgs> Backtracking     35 steps, current active atoms=   218
 intlbfgs> Backtracking     36 steps, current active atoms=   218
 intlbfgs> Backtracking     37 steps, current active atoms=   218
 intlbfgs> Backtracking     38 steps, current active atoms=   218
 intlbfgs> Backtracking     39 steps, current active atoms=   218
 intlbfgs> Backtracking     40 steps, current active atoms=   218
 intlbfgs> Backtracking     41 steps, current active atoms=   218
 intlbfgs> Backtracking     42 steps, current active atoms=   218
 intlbfgs> Backtracking     43 steps, current active atoms=   218
 intlbfgs> Backtracking     44 steps, current active atoms=   218
 intlbfgs> Backtracking     45 steps, current active atoms=   218
 intlbfgs> Backtracking     46 steps, current active atoms=   218
 intlbfgs> Backtracking     47 steps, current active atoms=   218
 intlbfgs> Backtracking     48 steps, current active atoms=   218
 intlbfgs> Backtracking     49 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> Backtracking     50 steps, current active atoms=   218
 intlbfgs> switch on true potential at step  23211 fraction=    0.990000 images=     5 time=      51.8
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After  23236 steps, energy/image=    -220.0991409     RMS=10.74029406     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   45.06     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 455 RMS= 0.0909 Dev= 1.33% S= 44.04 time= 44.14
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  53.85

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1242 steps. Energy=    -451.8019401       time=      12.92
 Minus side of path:                    1207 steps. Energy=    -450.2940768       time=      12.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.8019401  1.8241         -449.9778480 0.31623         -450.2940768  12.645   9.952   6.086  35.822
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    23   24 from     0.23695E-02 to     0.27681E-02 ref=     2.1928    
 checkperc> Increasing con cutoff atoms    23   25 from     0.68780E-02 to     0.87575E-02 ref=     2.5636    
 checkperc> Increasing con cutoff atoms    25   26 from     0.67281E-02 to     0.83221E-02 ref=     2.1348    
 checkperc> Increasing con cutoff atoms    25   27 from     0.93044E-02 to     0.10610E-01 ref=     2.9313    
 checkperc> Increasing con cutoff atoms    25   28 from     0.12529E-01 to     0.12661E-01 ref=     2.8914    
 checkperc> Increasing con cutoff atoms    25   29 from     0.88902E-02 to     0.10069E-01 ref=     4.2910    
 checkperc> Increasing con cutoff atoms    25   30 from     0.95609E-02 to     0.10588E-01 ref=     5.0812    
 checkperc> Increasing con cutoff atoms    25   31 from     0.72587E-02 to     0.85042E-02 ref=     4.9072    
 checkperc> Increasing con cutoff atoms    25   33 from     0.58754E-02 to     0.72332E-02 ref=     4.4778    
 checkperc> Increasing con cutoff atoms    26   35 from     0.78530E-03 to     0.10256E-02 ref=     1.4283    
 checkperc> Increasing con cutoff atoms    54   78 from     0.11914E-01 to     0.15408E-01 ref=     3.8669    
 checkperc> Increasing con cutoff atoms    76   78 from     0.31434E-02 to     0.39303E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    91   93 from     0.42498E-02 to     0.43485E-02 ref=     1.4706    
 checkperc> Increasing con cutoff atoms    92   93 from     0.97324E-02 to     0.13244E-01 ref=     2.1299    
 checkperc> Increasing con cutoff atoms    93  106 from     0.34818E-01 to     0.34923E-01 ref=     2.5640    
 checkperc> Increasing con cutoff atoms    94  103 from     0.16420E-01 to     0.18006E-01 ref=     2.1454    
 checkperc> Increasing con cutoff atoms   107  108 from     0.84621E-03 to     0.86231E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms    22   23 from     0.64606E-03 to     0.68132E-03 ref=     1.0843    
 checkperc> Increasing con cutoff atoms    50   55 from     0.84502E-01 to     0.87400E-01 ref=     2.6938    
 checkperc> Increasing con cutoff atoms    76   78 from     0.39303E-02 to     0.41345E-02 ref=     1.4714    
 checkperc> Increasing con cutoff atoms    78   79 from     0.10006E-02 to     0.14550E-02 ref=     1.0907    
 checkperc> Increasing con cutoff atoms   107  108 from     0.86231E-03 to     0.95799E-03 ref=     1.0903    
 checkperc> Increasing con cutoff atoms   147  150 from     0.42636E-02 to     0.50748E-02 ref=     2.1605    
 checkperc> Increasing con cutoff atoms   147  153 from     0.52339E-02 to     0.54523E-02 ref=     2.8171    
 checkperc> Increasing con cutoff atoms   148  153 from     0.52109E-02 to     0.57494E-02 ref=     3.8978    
 checkperc> Increasing con cutoff atoms   150  153 from     0.34496E-02 to     0.42250E-02 ref=     3.4220    
 checkperc> Increasing con cutoff atoms   151  153 from     0.11964E-02 to     0.12010E-02 ref=     1.4079    
 checkperc> Increasing con cutoff atoms   174  198 from     0.21079E-01 to     0.22068E-01 ref=     3.8832    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     23751.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     3       25.17     1 
 

 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=   171
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   195
 intlbfgs> Backtracking      2 steps, current active atoms=   195
 intlbfgs> Backtracking      3 steps, current active atoms=   194
 intlbfgs> Backtracking      4 steps, current active atoms=   192
 intlbfgs> Backtracking      5 steps, current active atoms=   192
 intlbfgs> Backtracking      6 steps, current active atoms=   188
 intlbfgs> Backtracking      7 steps, current active atoms=   187
 intlbfgs> Backtracking      7 steps, current active atoms=   199
 intlbfgs> Backtracking      8 steps, current active atoms=   197
 intlbfgs> Backtracking      9 steps, current active atoms=   190
 intlbfgs> Backtracking      8 steps, current active atoms=   187
 intlbfgs> Backtracking      6 steps, current active atoms=   191
 intlbfgs> Backtracking      7 steps, current active atoms=   187
 intlbfgs> Backtracking      7 steps, current active atoms=   204
 intlbfgs> Backtracking      8 steps, current active atoms=   207
 intlbfgs> Backtracking      9 steps, current active atoms=   200
 intlbfgs> Backtracking     10 steps, current active atoms=   216
 intlbfgs> Backtracking     11 steps, current active atoms=   210
 intlbfgs> Backtracking     12 steps, current active atoms=   215
 intlbfgs> Backtracking     13 steps, current active atoms=   211
 intlbfgs> Backtracking     14 steps, current active atoms=   212
 intlbfgs> Backtracking     15 steps, current active atoms=   199
 intlbfgs> Backtracking     11 steps, current active atoms=   186
 intlbfgs> Backtracking      2 steps, current active atoms=   190
 intlbfgs> Backtracking      3 steps, current active atoms=   189
 intlbfgs> Backtracking      4 steps, current active atoms=   212
 intlbfgs> Backtracking      5 steps, current active atoms=   211
 intlbfgs> Backtracking      6 steps, current active atoms=   214
 intlbfgs> Backtracking      7 steps, current active atoms=   210
 intlbfgs> Backtracking      8 steps, current active atoms=   215
 intlbfgs> Backtracking      9 steps, current active atoms=   208
 intlbfgs> Backtracking     10 steps, current active atoms=   215
 intlbfgs> Backtracking     11 steps, current active atoms=   206
 intlbfgs> Backtracking     12 steps, current active atoms=   196
 intlbfgs> Backtracking     11 steps, current active atoms=   212
 intlbfgs> Backtracking     12 steps, current active atoms=   202
 intlbfgs> Backtracking     13 steps, current active atoms=   202
 intlbfgs> Backtracking     14 steps, current active atoms=   192
 intlbfgs> Backtracking      5 steps, current active atoms=   191
 intlbfgs> Backtracking      6 steps, current active atoms=   214
 intlbfgs> Backtracking      7 steps, current active atoms=   215
 intlbfgs> Backtracking      8 steps, current active atoms=   209
 intlbfgs> Backtracking      9 steps, current active atoms=   208
 intlbfgs> Backtracking     10 steps, current active atoms=   208
 intlbfgs> Backtracking     11 steps, current active atoms=   218
 intlbfgs> Backtracking     12 steps, current active atoms=   208
 intlbfgs> Backtracking     13 steps, current active atoms=   212
 intlbfgs> Backtracking     14 steps, current active atoms=   210
 intlbfgs> Backtracking     15 steps, current active atoms=   218
 intlbfgs> Backtracking     16 steps, current active atoms=   212
 intlbfgs> Backtracking     17 steps, current active atoms=   215
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   214
 intlbfgs> Backtracking     20 steps, current active atoms=   214
 intlbfgs> Backtracking     21 steps, current active atoms=   215
 intlbfgs> Backtracking     21 steps, current active atoms=   214
 intlbfgs> Backtracking     20 steps, current active atoms=   209
 intlbfgs> Backtracking     16 steps, current active atoms=   215
 intlbfgs> Backtracking     17 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   193
 intlbfgs> Backtracking      1 steps, current active atoms=   212
 intlbfgs> Backtracking      2 steps, current active atoms=   213
 intlbfgs> Backtracking      3 steps, current active atoms=   213
 intlbfgs> Backtracking      4 steps, current active atoms=   212
 intlbfgs> Backtracking      5 steps, current active atoms=   215
 intlbfgs> Backtracking      6 steps, current active atoms=   211
 intlbfgs> Backtracking      7 steps, current active atoms=   217
 intlbfgs> Backtracking      8 steps, current active atoms=   211
 intlbfgs> Backtracking      9 steps, current active atoms=   204
 intlbfgs> Backtracking     10 steps, current active atoms=   209
 intlbfgs> Backtracking     11 steps, current active atoms=   212
 intlbfgs> Backtracking     12 steps, current active atoms=   213
 intlbfgs> Backtracking     13 steps, current active atoms=   209
 intlbfgs> Backtracking     14 steps, current active atoms=   211
 intlbfgs> Backtracking     15 steps, current active atoms=   213
 intlbfgs> Backtracking     16 steps, current active atoms=   213
 intlbfgs> Backtracking     17 steps, current active atoms=   215
 intlbfgs> Backtracking     18 steps, current active atoms=   213
 intlbfgs> Backtracking     19 steps, current active atoms=   217
 intlbfgs> Backtracking     20 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   202
 intlbfgs> Backtracking     10 steps, current active atoms=   213
 intlbfgs> Backtracking     11 steps, current active atoms=   216
 intlbfgs> Backtracking     12 steps, current active atoms=   206
 intlbfgs> Backtracking     13 steps, current active atoms=   217
 intlbfgs> Backtracking     14 steps, current active atoms=   216
 intlbfgs> Backtracking     15 steps, current active atoms=   216
 intlbfgs> Backtracking     16 steps, current active atoms=   213
 intlbfgs> Backtracking     17 steps, current active atoms=   212
 intlbfgs> Backtracking     18 steps, current active atoms=   217
 intlbfgs> Backtracking     19 steps, current active atoms=   214
 intlbfgs> Backtracking     20 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   214
 intlbfgs> Backtracking     21 steps, current active atoms=   212
 intlbfgs> Backtracking     18 steps, current active atoms=   214
 intlbfgs> Backtracking     19 steps, current active atoms=   218
 intlbfgs> Backtracking     20 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   207
 intlbfgs> Backtracking     14 steps, current active atoms=   212
 intlbfgs> Backtracking     15 steps, current active atoms=   211
 intlbfgs> Backtracking     16 steps, current active atoms=   197
 intlbfgs> Backtracking      8 steps, current active atoms=   212
 intlbfgs> Backtracking      9 steps, current active atoms=   216
 intlbfgs> Backtracking     10 steps, current active atoms=   211
 intlbfgs> Backtracking     11 steps, current active atoms=   213
 intlbfgs> Backtracking     12 steps, current active atoms=   212
 intlbfgs> Backtracking     13 steps, current active atoms=   212
 intlbfgs> Backtracking     14 steps, current active atoms=   211
 intlbfgs> Backtracking     15 steps, current active atoms=   213
 intlbfgs> Backtracking     16 steps, current active atoms=   211
 intlbfgs> Backtracking     17 steps, current active atoms=   212
 intlbfgs> Backtracking     18 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   216
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   193
 intlbfgs> Backtracking      1 steps, current active atoms=   187
 intlbfgs> Backtracking      2 steps, current active atoms=   217
 intlbfgs> Backtracking      3 steps, current active atoms=   216
 intlbfgs> Backtracking      4 steps, current active atoms=   217
 intlbfgs> Backtracking      5 steps, current active atoms=   216
 intlbfgs> Backtracking      6 steps, current active atoms=   212
 intlbfgs> Backtracking      7 steps, current active atoms=   210
 intlbfgs> Backtracking      8 steps, current active atoms=   215
 intlbfgs> Backtracking      9 steps, current active atoms=   210
 intlbfgs> Backtracking     10 steps, current active atoms=   213
 intlbfgs> Backtracking     11 steps, current active atoms=   207
 intlbfgs> Backtracking     12 steps, current active atoms=   211
 intlbfgs> Backtracking     13 steps, current active atoms=   212
 intlbfgs> Backtracking     14 steps, current active atoms=   212
 intlbfgs> Backtracking     15 steps, current active atoms=   211
 intlbfgs> Backtracking     16 steps, current active atoms=   212
 intlbfgs> Backtracking     17 steps, current active atoms=   214
 intlbfgs> Backtracking     18 steps, current active atoms=   213
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   214
 intlbfgs> Backtracking     20 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   215
 intlbfgs> Backtracking     20 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   206
 intlbfgs> Backtracking     13 steps, current active atoms=   214
 intlbfgs> Backtracking     14 steps, current active atoms=   210
 intlbfgs> Backtracking     15 steps, current active atoms=   210
 intlbfgs> Backtracking     16 steps, current active atoms=   209
 intlbfgs> Backtracking     17 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   215
 intlbfgs> Backtracking     20 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   214
 intlbfgs> Backtracking     18 steps, current active atoms=   213
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   209
 intlbfgs> Backtracking     17 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   217
 intlbfgs> Backtracking     19 steps, current active atoms=   215
 intlbfgs> Backtracking     20 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   215
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   216
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   217
 intlbfgs> Backtracking     21 steps, current active atoms=   210
 intlbfgs> Backtracking     16 steps, current active atoms=   211
 intlbfgs> Backtracking     17 steps, current active atoms=   217
 intlbfgs> Backtracking     18 steps, current active atoms=   218
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   217
 intlbfgs> Backtracking     20 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   215
 intlbfgs> Backtracking     20 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   214
 intlbfgs> Backtracking     21 steps, current active atoms=   213
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   218
 intlbfgs> Backtracking     21 steps, current active atoms=   213
 intlbfgs> Backtracking     19 steps, current active atoms=   215
 intlbfgs> Backtracking     20 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   215
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   216
 intlbfgs> Backtracking     18 steps, current active atoms=   213
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   218
 intlbfgs> Backtracking     20 steps, current active atoms=   218
 intlbfgs> Backtracking     21 steps, current active atoms=   210
 intlbfgs> Backtracking     16 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   216
 intlbfgs> Backtracking     19 steps, current active atoms=   218
 intlbfgs> Backtracking     20 steps, current active atoms=   215
 intlbfgs> Backtracking     21 steps, current active atoms=   213
 intlbfgs> Backtracking     19 steps, current active atoms=   216
 intlbfgs> Backtracking     20 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   215
 intlbfgs> Backtracking     21 steps, current active atoms=   211
 intlbfgs> Backtracking     17 steps, current active atoms=   214
 intlbfgs> Backtracking     18 steps, current active atoms=   214
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   212
 intlbfgs> Backtracking     18 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   206
 intlbfgs> Backtracking     15 steps, current active atoms=   214
 intlbfgs> Backtracking     16 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   215
 intlbfgs> Backtracking     18 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   215
 intlbfgs> Backtracking     20 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   215
 intlbfgs> Backtracking     19 steps, current active atoms=   209
 intlbfgs> Backtracking     17 steps, current active atoms=   208
 intlbfgs> Backtracking     18 steps, current active atoms=   209
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   209
 intlbfgs> Backtracking     17 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   218
 intlbfgs> Backtracking     20 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   213
 intlbfgs> Backtracking     18 steps, current active atoms=   213
 intlbfgs> Backtracking     19 steps, current active atoms=   214
 intlbfgs> Backtracking     20 steps, current active atoms=   215
 intlbfgs> Backtracking     21 steps, current active atoms=   210
 intlbfgs> Backtracking     16 steps, current active atoms=   213
 intlbfgs> Backtracking     17 steps, current active atoms=   213
 intlbfgs> Backtracking     18 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   217
 intlbfgs> Backtracking     20 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   209
 intlbfgs> Backtracking     17 steps, current active atoms=   215
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   209
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   212
 intlbfgs> Backtracking     20 steps, current active atoms=   210
 intlbfgs> Backtracking     17 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   209
 intlbfgs> Backtracking     18 steps, current active atoms=   214
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   209
 intlbfgs> Backtracking     17 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   213
 intlbfgs> Backtracking     20 steps, current active atoms=   211
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   214
 intlbfgs> Backtracking     20 steps, current active atoms=   212
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   210
 intlbfgs> Backtracking     19 steps, current active atoms=   210
 intlbfgs> Backtracking     18 steps, current active atoms=   211
 intlbfgs> Backtracking     19 steps, current active atoms=   211
 intlbfgs> switch on true potential at step 145546 fraction=    0.990000 images=     3 time=     109.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After 145571 steps, energy/image=    -423.5968369     RMS=1.521167461     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   25.94     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.1127 Dev= 1.91% S= 26.26 time= 12.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  45.18

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1303 steps. Energy=    -450.3135112       time=      14.61
 Minus side of path:                    1203 steps. Energy=    -451.0524838       time=      13.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.3135112  2.3577         -447.9557643  3.0967         -451.0524838  26.161  21.310   6.604  33.009
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     1    2 from     0.38670E-03 to     0.40621E-03 ref=     1.0090    
 checkperc> Increasing con cutoff atoms     1    4 from     0.38731E-03 to     0.63678E-03 ref=     1.0092    
 checkperc> Increasing con cutoff atoms     1    5 from     0.22793E-02 to     0.30520E-02 ref=     1.4848    
 checkperc> Increasing con cutoff atoms     1   12 from     0.72996E-02 to     0.14196E-01 ref=     2.4931    
 checkperc> Increasing con cutoff atoms     3    4 from     0.33944E-02 to     0.36742E-02 ref=     1.6375    
 checkperc> Increasing con cutoff atoms     3    5 from     0.28901E-02 to     0.31368E-02 ref=     2.0699    
 checkperc> Increasing con cutoff atoms     4   12 from     0.76126E-02 to     0.14544E-01 ref=     3.3642    
 checkperc> Increasing con cutoff atoms     5   10 from     0.97887E-02 to     0.20748E-01 ref=     2.4216    
 checkperc> Increasing con cutoff atoms     5   13 from     0.58711E-02 to     0.63997E-02 ref=     2.3997    
 checkperc> Increasing con cutoff atoms     6   10 from     0.36039E-01 to     0.47185E-01 ref=     2.6233    
 checkperc> Increasing con cutoff atoms     7    9 from     0.23845E-03 to     0.86068E-03 ref=     1.0920    
 checkperc> Increasing con cutoff atoms     7   10 from     0.98069E-03 to     0.19983E-02 ref=     1.4224    
 checkperc> Increasing con cutoff atoms     8   10 from     0.69578E-02 to     0.11087E-01 ref=     2.0558    
 checkperc> Increasing con cutoff atoms     9   10 from     0.26846E-02 to     0.76375E-02 ref=     2.0614    
 checkperc> Increasing con cutoff atoms     9   11 from     0.61001E-01 to     0.87928E-01 ref=     2.2570    
 checkperc> Increasing con cutoff atoms     9   12 from     0.15524E-01 to     0.35182E-01 ref=     2.7388    
 checkperc> Increasing con cutoff atoms    14   18 from     0.21548E-01 to     0.23063E-01 ref=     2.4652    
 checkperc> Increasing con cutoff atoms    15   16 from     0.59065E-02 to     0.94359E-02 ref=     2.1277    
 checkperc> Increasing con cutoff atoms    21   26 from     0.19268E-02 to     0.20233E-02 ref=     2.3468    
 checkperc> Increasing con cutoff atoms    21   35 from     0.17138E-02 to     0.17246E-02 ref=     1.4638    
 checkperc> Increasing con cutoff atoms    23   33 from     0.18876E-02 to     0.25680E-02 ref=     4.6796    
 checkperc> Increasing con cutoff atoms    23   34 from     0.36344E-02 to     0.44438E-02 ref=     5.1294    
 checkperc> Increasing con cutoff atoms   117  118 from     0.12135E-01 to     0.12295E-01 ref=     1.7571    
 checkperc> Increasing con cutoff atoms   146  148 from     0.47484E-02 to     0.50745E-02 ref=     2.1568    
 checkperc> Increasing con cutoff atoms   149  152 from     0.44230E-02 to     0.48765E-02 ref=     2.1595    
 checkperc> Increasing con cutoff atoms   151  152 from     0.10663E-02 to     0.20338E-02 ref=     1.0818    
 checkperc> Increasing con cutoff atoms   174  198 from     0.22068E-01 to     0.22518E-01 ref=     3.8832    
 checkperc> Increasing con cutoff atoms    22   23 from     0.68132E-03 to     0.11560E-02 ref=     1.0843    
 checkperc> Increasing con cutoff atoms    23   35 from     0.16646E-02 to     0.21341E-02 ref=     3.3007    
 checkperc> Increasing con cutoff atoms   117  118 from     0.12295E-01 to     0.12806E-01 ref=     1.7571    
 checkperc> Increasing con cutoff atoms   133  135 from     0.10658E-01 to     0.10815E-01 ref=     3.1336    
 checkperc> Increasing con cutoff atoms   150  152 from     0.10683E-01 to     0.11481E-01 ref=     2.4902    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    79
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    148 fraction=    0.990000 images=     3 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    173 steps, energy/image=    -382.2900965     RMS=16.62900012     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   29.60     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2289 Dev= 0.97% S= 26.95 time= 16.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=  28.58

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1253 steps. Energy=    -453.7577854       time=      13.44
 Minus side of path:                    1245 steps. Energy=    -451.8019401       time=      13.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -453.7577854  3.1453         -450.6124809  1.1895         -451.8019401  29.380  25.173   4.142  52.635
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6030.5    
 decide> The unconnected minima in the chain and their distances are:
     2       16.19     6     5       12.10     4 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   140
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -436.7335030     RMS=2.942906138     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   20.75     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 210 RMS= 0.0601 Dev= 0.25% S= 16.52 time= 9.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=  34.70

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1187 steps. Energy=    -451.1732957       time=      11.99
 Minus side of path:                    1177 steps. Energy=    -451.0524838       time=      11.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.1732957 0.92592         -450.2473800 0.80510         -451.0524838  16.330  15.176   2.218  98.297
        *NEW* (Placed in 7)                                     Known (#6)
 checkperc> Increasing con cutoff atoms    21   23 from     0.21139E-02 to     0.25129E-02 ref=     2.1642    
 checkperc> Increasing con cutoff atoms    54   78 from     0.15408E-01 to     0.16256E-01 ref=     3.8669    
 checkperc> Increasing con cutoff atoms   142  147 from     0.61169E-02 to     0.65989E-02 ref=     3.6607    
 checkperc> Increasing con cutoff atoms   142  148 from     0.12803E-01 to     0.13744E-01 ref=     4.1915    
 checkperc> Increasing con cutoff atoms   143  146 from     0.55178E-02 to     0.55861E-02 ref=     3.3156    
 checkperc> Increasing con cutoff atoms   143  147 from     0.92823E-02 to     0.10196E-01 ref=     4.6606    
 checkperc> Increasing con cutoff atoms   143  148 from     0.18223E-01 to     0.20215E-01 ref=     5.0737    
 checkperc> Increasing con cutoff atoms   144  146 from     0.32165E-02 to     0.33137E-02 ref=     1.3768    
 checkperc> Increasing con cutoff atoms   146  148 from     0.50745E-02 to     0.59175E-02 ref=     2.1568    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_S and 5_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=   183
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -444.4336667     RMS=.1394627340     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   17.45     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.0583 Dev= 0.73% S= 12.21 time= 6.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=  27.12

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1229 steps. Energy=    -450.2940768       time=      12.60
 Minus side of path:                    1189 steps. Energy=    -450.3135112       time=      12.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -450.2940768 0.86818         -449.4258949 0.88762         -450.3135112  13.467  12.100   8.167  26.694
        Known (#4)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1106.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.33     7 
 

 tryconnect> Interpolation for minima 2_F and 7_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=   194
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -445.8584248     RMS=.1493878736     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   10.75     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0466 Dev= 0.37% S= 10.37 time= 2.36
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=  21.61

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1206 steps. Energy=    -451.1732957       time=      12.38
 Minus side of path:                    1226 steps. Energy=    -451.2610977       time=      12.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -451.1732957 0.82892         -450.3443771 0.91672         -451.2610977  10.771  10.332   2.838  76.807
        Known (#7)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -453.7577854  3.1453        -450.6124809  1.1895        -451.8019401  29.380  25.173   4.142  52.635
   1     -451.8019401  1.8241        -449.9778480 0.31623        -450.2940768  12.645   9.952   6.086  35.822
   5     -450.2940768 0.86818        -449.4258949 0.88762        -450.3135112  13.467  12.100   8.167  26.694
   2     -450.3135112  2.3577        -447.9557643  3.0967        -451.0524838  26.161  21.310   6.604  33.009
   4     -451.0524838 0.80510        -450.2473800 0.92592        -451.1732957  16.330  15.176   2.218  98.297
   6     -451.1732957 0.82892        -450.3443771 0.91672        -451.2610977  10.771  10.332   2.838  76.807

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

 Elapsed time=                               625.10
 OPTIM> # of energy calls=                         12 time=           0.09 %=  0.0
 OPTIM> # of energy+gradient calls=             35036 time=         258.82 %= 41.4
 OPTIM> # of energy+gradient+Hessian calls=       329 time=          91.28 %= 14.6
