
 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> Number of atoms (or variables)  determined as    145
 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=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp30.ch.
                 Created on  5/28/12 at 10:36:53 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 CHARMM 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=    -381.3469114     RMS force=    0.9354232431E-06
 OPTIM> Final energy  =    -385.2780020     RMS force=    0.9419005855E-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      69.11899052    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.31925E+06
 decide> The unconnected minima in the chain and their distances are:
     2       68.28     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=     0
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   1159 fraction=    0.990000 images=     7 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1184 steps, energy/image=    -336.9754538     RMS=.8621244242     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   70.60     Attempts, images and iterations=     0    21   735
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 735 RMS= 0.0325 Dev= 4.88% S= 79.99 time= 18.41
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        127
 DNEB run yielded 1 true transition state(s) time=  10.98

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1447 steps. Energy=    -385.7374199       time=       4.55
 Minus side of path:                    1307 steps. Energy=    -385.2780020       time=       3.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7374199  6.1626         -379.5748628  5.7031         -385.2780020  64.454  50.067   2.059  70.410
        *NEW* (Placed in 3)                                     Known (#2)
 checkperc> Increasing con cutoff atoms   122  128 from     0.61825E-02 to     0.64529E-02 ref=     2.7038    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.18565E+06
 decide> The unconnected minima in the chain and their distances are:
     3       56.99     1 
 

 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=     1
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    610 fraction=    0.990000 images=     6 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    635 steps, energy/image=    -337.0601737     RMS=.6844916189     images=   7
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   61.51     Attempts, images and iterations=     0    18   630
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 630 RMS= 0.3655 Dev= 5.87% S= 67.94 time= 13.69
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   7.88

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1096 steps. Energy=    -381.2517349       time=       2.95
 Minus side of path:                    1882 steps. Energy=    -387.1475166       time=       8.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2517349  1.3727         -379.8790336  7.2685         -387.1475166  65.320  57.385   1.925  75.332
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    18   21 from     0.17138E-01 to     0.24660E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    21   22 from     0.27715E-01 to     0.35295E-01 ref=     2.6996    
 checkperc> Increasing con cutoff atoms    21   23 from     0.25999E-01 to     0.35391E-01 ref=     4.7110    
 checkperc> Increasing con cutoff atoms    21   24 from     0.29462E-01 to     0.39334E-01 ref=     4.0344    
 checkperc> Increasing con cutoff atoms    51   52 from     0.13589E-01 to     0.14138E-01 ref=     2.2496    
 checkperc> Increasing con cutoff atoms    54   62 from     0.41196E-01 to     0.50605E-01 ref=     2.4353    
 checkperc> Increasing con cutoff atoms    60   64 from     0.17241E-01 to     0.27360E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   62 from     0.18384E-01 to     0.24145E-01 ref=     2.2449    
 checkperc> Increasing con cutoff atoms    61   64 from     0.60548E-01 to     0.99014E-01 ref=     2.7714    
 checkperc> Increasing con cutoff atoms    62   71 from     0.73976E-01 to     0.74518E-01 ref=     2.4481    
 checkperc> Increasing con cutoff atoms    63   64 from     0.21840E-01 to     0.23244E-01 ref=     2.1097    
 checkperc> Increasing con cutoff atoms    64   71 from     0.57758E-02 to     0.71445E-02 ref=     1.5273    
 checkperc> Increasing con cutoff atoms    64   72 from     0.23321E-01 to     0.29651E-01 ref=     2.4162    
 checkperc> Increasing con cutoff atoms    64   73 from     0.72530E-01 to     0.93947E-01 ref=     2.4300    
 checkperc> Increasing con cutoff atoms    64   74 from     0.11452     to     0.15096     ref=     2.5362    
 checkperc> Increasing con cutoff atoms    64   75 from     0.59727E-01 to     0.70608E-01 ref=     3.8136    
 checkperc> Increasing con cutoff atoms    72   73 from     0.25948E-01 to     0.34343E-01 ref=     2.2547    
 checkperc> Increasing con cutoff atoms    72   75 from     0.67402E-01 to     0.85827E-01 ref=     2.8163    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     21747.    
 decide> The unconnected minima in the chain and their distances are:
     3       27.88     5     4        1.48     1 
 

 tryconnect> Interpolation for minima 3_F 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=    42
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    252 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    277 steps, energy/image=    -239.9140464     RMS=22.16690295     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   35.33     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 350 RMS= 0.1131 Dev= 3.06% S= 34.88 time= 4.44
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.30

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   145
 intlbfgs> Freezing    130 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=    -377.5061326     RMS=.5548019297E-01 images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   5.120     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.6529 Dev= 2.21% S= 4.20 time= 0.16
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   8.85

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1001 steps. Energy=    -381.3469114       time=       2.15
 Minus side of path:                     956 steps. Energy=    -381.2517349       time=       1.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3469114 0.11264         -381.2342755 0.17459E-01     -381.2517349   1.482   1.478   3.095  46.847
        Known (#1)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     43488.    
 decide> The unconnected minima in the chain and their distances are:
     3       27.88     5 
 

 tryconnect> Interpolation for minima 3_F and 5_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    42
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    171 fraction=    0.990000 images=    15 time=       0.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    196 steps, energy/image=    -297.3570562     RMS=68.09779055     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   42.56     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 805 RMS= 0.0627 Dev= 4.79% S= 38.44 time= 23.37
 Following    2 images are candidates for TS:    7   17  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=   9.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     967 steps. Energy=    -388.4265109       time=       2.18
 Minus side of path:                    1084 steps. Energy=    -385.7374199       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4265109  3.0138         -385.4127300 0.32469         -385.7374199  25.289  18.848   3.512  41.289
        *NEW* (Placed in 6)                                     Known (#3)
 checkperc> Increasing con cutoff atoms     9   11 from     0.30632E-02 to     0.31301E-02 ref=     1.3336    
 checkperc> Increasing con cutoff atoms    15   21 from     0.10009E-01 to     0.11051E-01 ref=     3.1116    
 checkperc> Increasing con cutoff atoms    78   79 from     0.40787E-02 to     0.41574E-02 ref=    0.98146    
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     966 steps. Energy=    -387.1389422       time=       2.17
 Minus side of path:                     977 steps. Energy=    -388.4265109       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1389422  11.296         -375.8427753  12.584         -388.4265109  17.373  11.326   5.357  27.069
        *NEW* (Placed in 7)                                     Known (#6)
 checkperc> Increasing con cutoff atoms     9   11 from     0.31301E-02 to     0.31775E-02 ref=     1.3336    
 checkperc> Increasing con cutoff atoms    54   56 from     0.70431E-01 to     0.74798E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    54   64 from     0.35147E-01 to     0.41810E-01 ref=     3.8082    
 checkperc> Increasing con cutoff atoms    60   62 from     0.38635E-02 to     0.42602E-02 ref=     1.3353    
 checkperc> Increasing con cutoff atoms    62   65 from     0.34289E-01 to     0.36900E-01 ref=     2.4549    
 checkperc> Increasing con cutoff atoms    64   71 from     0.71445E-02 to     0.85853E-02 ref=     1.5273    
 checkperc> Increasing con cutoff atoms    64   72 from     0.29651E-01 to     0.30508E-01 ref=     2.4162    
 checkperc> Increasing con cutoff atoms    64   73 from     0.93947E-01 to     0.10428     ref=     2.4300    
 checkperc> Increasing con cutoff atoms    64   74 from     0.15096     to     0.17113     ref=     2.5362    
 checkperc> Increasing con cutoff atoms    64   75 from     0.70608E-01 to     0.78511E-01 ref=     3.8136    
 checkperc> Increasing con cutoff atoms    65   71 from     0.30721E-01 to     0.32854E-01 ref=     2.5286    
 checkperc> Increasing con cutoff atoms    72   73 from     0.34343E-01 to     0.41395E-01 ref=     2.2547    
 checkperc> Increasing con cutoff atoms    72   75 from     0.85827E-01 to     0.96124E-01 ref=     2.8163    
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     315.66    
 decide> The unconnected minima in the chain and their distances are:
     7        6.80     5 
 

 tryconnect> Interpolation for minima 5_S and 7_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=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -379.9099453     RMS=4.671455599     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   13.72     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1852 Dev= 1.20% S= 6.87 time= 0.71
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     873 steps. Energy=    -387.9365180       time=       1.85
 Minus side of path:                     870 steps. Energy=    -387.9335623       time=       1.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9365180 0.71365E-02     -387.9293815 0.41809E-02     -387.9335623   0.490   0.484  19.628   7.387
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms     9   11 from     0.31775E-02 to     0.31972E-02 ref=     1.3336    
 checkperc> Increasing con cutoff atoms    54   56 from     0.74798E-01 to     0.80578E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    54   62 from     0.50605E-01 to     0.56329E-01 ref=     2.4353    
 checkperc> Increasing con cutoff atoms    60   64 from     0.27360E-01 to     0.27582E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   62 from     0.24145E-01 to     0.25372E-01 ref=     2.2449    
 checkperc> Increasing con cutoff atoms    61   64 from     0.99014E-01 to     0.10289     ref=     2.7714    
 checkperc> Increasing con cutoff atoms    62   71 from     0.74518E-01 to     0.83446E-01 ref=     2.4481    
 checkperc> Increasing con cutoff atoms    63   64 from     0.23244E-01 to     0.23764E-01 ref=     2.1097    
 checkperc> Increasing con cutoff atoms    64   72 from     0.30508E-01 to     0.33162E-01 ref=     2.4162    
 checkperc> Increasing con cutoff atoms     9   11 from     0.31972E-02 to     0.32002E-02 ref=     1.3336    
 checkperc> Increasing con cutoff atoms    54   56 from     0.80578E-01 to     0.80845E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    60   64 from     0.27582E-01 to     0.27694E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   64 from     0.10289     to     0.10289     ref=     2.7714    
 checkperc> Increasing con cutoff atoms    62   71 from     0.83446E-01 to     0.83703E-01 ref=     2.4481    
 checkperc> Increasing con cutoff atoms    64   72 from     0.33162E-01 to     0.33510E-01 ref=     2.4162    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     238.91    
 decide> The unconnected minima in the chain and their distances are:
     7        4.13     9     9        5.52     5 
 

 tryconnect> Interpolation for minima 7_F and 9_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=   143
 intlbfgs> Freezing    130 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=    -383.3000604     RMS=.1203394820     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   4.649     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0580 Dev= 0.39% S= 4.16 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.78

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     945 steps. Energy=    -387.1389422       time=       2.09
 Minus side of path:                     949 steps. Energy=    -387.9335623       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1389422 0.43431E-01     -387.0955114 0.83805         -387.9335623   4.349   4.125   4.627  31.338
        Known (#7)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 5_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=   138
 intlbfgs> Freezing    130 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=    -382.7525869     RMS=.5202529876     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   12.77     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.0906 Dev= 0.22% S= 5.54 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     914 steps. Energy=    -387.9098193       time=       2.01
 Minus side of path:                     937 steps. Energy=    -387.9365180       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9098193 0.28548E-01     -387.8812710 0.55247E-01     -387.9365180   1.324   1.300   4.085  35.496
        *NEW* (Placed in 10)                                    Known (#8)
 checkperc> Increasing con cutoff atoms    54   56 from     0.80845E-01 to     0.81075E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    54   62 from     0.56329E-01 to     0.56703E-01 ref=     2.4353    
 checkperc> Increasing con cutoff atoms    60   64 from     0.27694E-01 to     0.27741E-01 ref=     2.4492    
 checkperc> Increasing con cutoff atoms    61   62 from     0.25372E-01 to     0.25502E-01 ref=     2.2449    
 checkperc> Increasing con cutoff atoms    61   64 from     0.10289     to     0.10344     ref=     2.7714    
 checkperc> Increasing con cutoff atoms    63   64 from     0.23764E-01 to     0.23775E-01 ref=     2.1097    
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     168.33    
 decide> The unconnected minima in the chain and their distances are:
    10        5.52     5 
 

 tryconnect> Interpolation for minima 5_S and 10_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=   138
 intlbfgs> Freezing    130 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=    -378.8237849     RMS=8.391478278     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   12.92     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.0685 Dev= 0.76% S= 5.53 time= 0.40
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     904 steps. Energy=    -387.1475166       time=       1.93
 Minus side of path:                     969 steps. Energy=    -387.9098193       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1475166 0.55147E-01     -387.0923694 0.81745         -387.9098193   5.880   5.516   6.561  22.101
        Known (#5)                                              Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -381.3469114 0.11264        -381.2342755 0.17459E-01    -381.2517349   1.482   1.478   3.095  46.847
   2     -381.2517349  1.3727        -379.8790336  7.2685        -387.1475166  65.320  57.385   1.925  75.332
   9     -387.1475166 0.55147E-01    -387.0923694 0.81745        -387.9098193   5.880   5.516   6.561  22.101
   8     -387.9098193 0.28548E-01    -387.8812710 0.55247E-01    -387.9365180   1.324   1.300   4.085  35.496
   6     -387.9365180 0.71365E-02    -387.9293815 0.41809E-02    -387.9335623   0.490   0.484  19.628   7.387
   7     -387.9335623 0.83805        -387.0955114 0.43431E-01    -387.1389422   4.349   4.125   4.627  31.338
   5     -387.1389422  11.296        -375.8427753  12.584        -388.4265109  17.373  11.326   5.357  27.069
   4     -388.4265109  3.0138        -385.4127300 0.32469        -385.7374199  25.289  18.848   3.512  41.289
   1     -385.7374199  6.1626        -379.5748628  5.7031        -385.2780020  64.454  50.067   2.059  70.410

 Number of TS in the path       =      9
 Number of cycles               =      7

 Elapsed time=                               185.65
 OPTIM> # of energy calls=                         18 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             82017 time=          96.94 %= 52.2
 OPTIM> # of energy+gradient+Hessian calls=       805 time=           3.04 %=  1.6
