
 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)@comp35.ch.
                 Created on  5/28/12 at 10:35:18 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=    -391.1712673     RMS force=    0.9838863585E-06
 OPTIM> Final energy  =    -394.7678708     RMS force=    0.9471894182E-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      87.39300147    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.22137E+06
 decide> The unconnected minima in the chain and their distances are:
     2       60.41     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=     3
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step   2106 fraction=    0.990000 images=     7 time=       1.6
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   2131 steps, energy/image=    -165.6521550     RMS=2.250732927     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   68.27     Attempts, images and iterations=     0    20   700
 lbfgs> Final DNEB force constant     0.1123529514    
 Double-ended search iterations= 700 RMS= 0.0906 Dev= 4.71% S= 89.56 time= 19.72
 Following    2 images are candidates for TS:    3   11  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         64
 DNEB run yielded 2 true transition state(s) time=   9.54

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     918 steps. Energy=    -392.7449319       time=       2.24
 Minus side of path:                     951 steps. Energy=    -391.1577527       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.7449319  4.6984         -388.0464856  3.1113         -391.1577527  32.628  31.123   1.841  78.775
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    16   20 from     0.27354E-02 to     0.33068E-02 ref=     2.2387    
 checkperc> Increasing con cutoff atoms   120  127 from     0.19326E-01 to     0.19344E-01 ref=     3.4466    
 checkperc> Increasing con cutoff atoms   121  122 from     0.49999E-02 to     0.58994E-02 ref=     1.3584    
 checkperc> Increasing con cutoff atoms   121  125 from     0.38929E-02 to     0.44030E-02 ref=     2.2378    
 checkperc> Increasing con cutoff atoms   122  127 from     0.15923E-02 to     0.18510E-02 ref=     1.3714    
 checkperc> Increasing con cutoff atoms   122  129 from     0.55942E-02 to     0.67970E-02 ref=     2.3311    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1022 steps. Energy=    -385.5490145       time=       3.46
 Minus side of path:                    1212 steps. Energy=    -391.7507267       time=       5.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5490145  2.3704         -383.1786511  8.5721         -391.7507267  36.511  31.078   3.755  38.617
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms     5    7 from     0.18601E-01 to     0.19146E-01 ref=     2.3649    
 checkperc> Increasing con cutoff atoms     9   11 from     0.28872E-02 to     0.32090E-02 ref=     1.3335    
 checkperc> Increasing con cutoff atoms    56   58 from     0.18532E-01 to     0.20132E-01 ref=     2.3847    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     53662.    
 decide> The unconnected minima in the chain and their distances are:
     2       37.65     5     6        3.73     4     3        4.56     1 
 

 tryconnect> Interpolation for minima 2_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=    26
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    309 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    334 steps, energy/image=    -358.8038733     RMS=2.026469776     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   41.36     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 420 RMS= 0.0833 Dev= 4.81% S= 45.80 time= 6.96
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   8.32

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     986 steps. Energy=    -390.7995157       time=       3.36
 Minus side of path:                     945 steps. Energy=    -389.9917343       time=       3.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7995157  1.5534         -389.2460853 0.74565         -389.9917343  25.638  23.872   6.802  21.316
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    40   41 from     0.25902E-02 to     0.26744E-02 ref=     1.3706    
 checkperc> Increasing con cutoff atoms    54   55 from     0.11447E-01 to     0.11759E-01 ref=     1.5354    
 checkperc> Increasing con cutoff atoms    39   42 from     0.82972E-02 to     0.83697E-02 ref=     3.6261    
 checkperc> Increasing con cutoff atoms   120  121 from     0.58204E-02 to     0.58989E-02 ref=     1.3725    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U 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=   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=    -386.8253544     RMS=.2100460770     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   6.533     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1420 Dev= 0.26% S= 3.75 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.39

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     879 steps. Energy=    -391.1159867       time=       2.56
 Minus side of path:                     873 steps. Energy=    -391.1577527       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1159867 0.32554E-01     -391.0834322 0.74320E-01     -391.1577527   1.180   1.167   5.808  24.967
        *NEW* (Placed in 9)                                     Known (#4)
 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=   142
 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=    -386.2586929     RMS=1.248273392     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   5.476     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.7202 Dev= 2.06% S= 4.77 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     915 steps. Energy=    -391.1712673       time=       2.40
 Minus side of path:                     954 steps. Energy=    -392.7449319       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1712673  2.6666         -388.5046940  4.2402         -392.7449319  13.243   4.558  16.258   8.919
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     36135.    
 decide> The unconnected minima in the chain and their distances are:
     2       20.40     8     8       30.18     5     6        3.77     9 
 

 tryconnect> Interpolation for minima 2_F and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=     3571.567093     RMS=4624.821061     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   27.17     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1300 Dev= 1.78% S= 23.63 time= 3.18
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   6.21

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     938 steps. Energy=    -392.8183303       time=       4.70
 Minus side of path:                     977 steps. Energy=    -395.4417387       time=       4.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.8183303 0.62939         -392.1889371  3.2528         -395.4417387  11.618  10.428   3.048  47.572
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    29   30 from     0.73609E-02 to     0.76927E-02 ref=     1.5469    
 checkperc> Increasing con cutoff atoms    40   41 from     0.26744E-02 to     0.31491E-02 ref=     1.3706    
 checkperc> Increasing con cutoff atoms    40   45 from     0.32756E-02 to     0.39326E-02 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    41   44 from     0.24474E-02 to     0.40476E-02 ref=     2.2654    
 checkperc> Increasing con cutoff atoms    41   49 from     0.56574E-02 to     0.61289E-02 ref=     2.7180    
 checkperc> Increasing con cutoff atoms    42   43 from     0.29561E-02 to     0.35976E-02 ref=     2.3909    
 checkperc> Increasing con cutoff atoms    42   44 from     0.21060E-02 to     0.36966E-02 ref=     2.1530    
 checkperc> Increasing con cutoff atoms    42   46 from     0.36817E-02 to     0.53669E-02 ref=     2.0728    
 checkperc> Increasing con cutoff atoms    42   47 from     0.83477E-03 to     0.91025E-03 ref=     1.3722    
 checkperc> Increasing con cutoff atoms    42   49 from     0.35124E-02 to     0.36112E-02 ref=     2.3319    
 checkperc> Increasing con cutoff atoms    43   45 from     0.72758E-02 to     0.84782E-02 ref=     3.5235    
 checkperc> Increasing con cutoff atoms    43   46 from     0.20964E-01 to     0.29077E-01 ref=     4.3945    
 checkperc> Increasing con cutoff atoms    43   47 from     0.49805E-02 to     0.64919E-02 ref=     2.8458    
 checkperc> Increasing con cutoff atoms    43   48 from     0.62843E-03 to     0.68845E-03 ref=     1.3869    
 checkperc> Increasing con cutoff atoms    43   49 from     0.22963E-02 to     0.23685E-02 ref=     2.4277    
 checkperc> Increasing con cutoff atoms    45   48 from     0.87864E-02 to     0.98209E-02 ref=     4.0120    
 checkperc> Increasing con cutoff atoms    46   47 from     0.21230E-01 to     0.34776E-01 ref=     2.6808    
 checkperc> Increasing con cutoff atoms    46   48 from     0.29299E-01 to     0.41991E-01 ref=     4.6986    
 checkperc> Increasing con cutoff atoms    46   49 from     0.30221E-01 to     0.45494E-01 ref=     4.0187    
 checkperc> Increasing con cutoff atoms    47   48 from     0.33571E-02 to     0.42745E-02 ref=     2.4245    
 checkperc> Increasing con cutoff atoms    47   49 from     0.89653E-03 to     0.11256E-02 ref=     1.3861    
 checkperc> Increasing con cutoff atoms    48   49 from     0.11972E-02 to     0.16840E-02 ref=     1.3927    
 checkperc> Increasing con cutoff atoms   119  121 from     0.39606E-01 to     0.43129E-01 ref=     2.6176    
 checkperc> Increasing con cutoff atoms   144  145 from     0.45938E-02 to     0.46146E-02 ref=     2.1619    
 checkperc> Increasing con cutoff atoms    29   30 from     0.76927E-02 to     0.79664E-02 ref=     1.5469    
 checkperc> Increasing con cutoff atoms    29   31 from     0.23715E-01 to     0.25251E-01 ref=     2.3908    
 checkperc> Increasing con cutoff atoms    30   34 from     0.27459E-01 to     0.30614E-01 ref=     2.5472    
 checkperc> Increasing con cutoff atoms    39   46 from     0.93853E-02 to     0.14471E-01 ref=     4.5177    
 checkperc> Increasing con cutoff atoms    40   46 from     0.53434E-02 to     0.10181E-01 ref=     3.1089    
 checkperc> Increasing con cutoff atoms    44   45 from     0.12266E-02 to     0.16019E-02 ref=     1.3183    
 checkperc> Increasing con cutoff atoms    44   46 from     0.32148E-02 to     0.92922E-02 ref=     2.0488    
 checkperc> Increasing con cutoff atoms   134  145 from     0.10571E-01 to     0.10881E-01 ref=     2.3761    
 checkperc> Increasing con cutoff atoms   144  145 from     0.46146E-02 to     0.88580E-02 ref=     2.1619    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    18
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    166 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    191 steps, energy/image=    -269.6521788     RMS=21.53677396     images=   4
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   39.92     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0464 Dev= 1.68% S= 32.09 time= 5.97
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   5.17

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1517 steps. Energy=    -392.0258724       time=       6.08
 Minus side of path:                     995 steps. Energy=    -387.3836431       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0258724  6.7182         -385.3076601  2.0760         -387.3836431  49.271  39.506   2.820  51.425
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms     1    6 from     0.60031E-02 to     0.12001E-01 ref=     2.1754    
 checkperc> Increasing con cutoff atoms     3    7 from     0.23531E-02 to     0.34020E-02 ref=     2.4660    
 checkperc> Increasing con cutoff atoms     4    5 from     0.12949E-01 to     0.13592E-01 ref=     2.0882    
 checkperc> Increasing con cutoff atoms     5    6 from     0.23690E-02 to     0.24647E-02 ref=     1.5209    
 checkperc> Increasing con cutoff atoms     5    7 from     0.19146E-01 to     0.30483E-01 ref=     2.3649    
 checkperc> Increasing con cutoff atoms     5    9 from     0.17333E-02 to     0.24242E-02 ref=     1.5239    
 checkperc> Increasing con cutoff atoms     7    8 from     0.54426E-03 to     0.75851E-02 ref=    0.96188    
 checkperc> Increasing con cutoff atoms     9   13 from     0.14864E-01 to     0.15955E-01 ref=     2.4477    
 checkperc> Increasing con cutoff atoms    13   25 from     0.47244E-02 to     0.62260E-02 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    27   29 from     0.43723E-02 to     0.52058E-02 ref=     1.4548    
 checkperc> Increasing con cutoff atoms    34   37 from     0.12443E-01 to     0.13903E-01 ref=     1.9980    
 checkperc> Increasing con cutoff atoms    38   51 from     0.23391E-01 to     0.27513E-01 ref=     2.4217    
 checkperc> Increasing con cutoff atoms    38   52 from     0.43873E-01 to     0.79463E-01 ref=     2.4056    
 checkperc> Increasing con cutoff atoms    38   53 from     0.77368E-01 to     0.12647     ref=     2.4963    
 checkperc> Increasing con cutoff atoms    38   54 from     0.55897E-01 to     0.89293E-01 ref=     3.7682    
 checkperc> Increasing con cutoff atoms    50   52 from     0.27383E-02 to     0.70113E-02 ref=     1.3342    
 checkperc> Increasing con cutoff atoms     1    3 from     0.26955E-02 to     0.30899E-02 ref=     1.0536    
 checkperc> Increasing con cutoff atoms     1    4 from     0.18810E-01 to     0.19418E-01 ref=     1.7365    
 checkperc> Increasing con cutoff atoms     1    7 from     0.28310E-01 to     0.32111E-01 ref=     1.7049    
 checkperc> Increasing con cutoff atoms     2    3 from     0.84330E-02 to     0.86705E-02 ref=     1.0461    
 checkperc> Increasing con cutoff atoms     2    5 from     0.64100E-01 to     0.66217E-01 ref=     2.0125    
 checkperc> Increasing con cutoff atoms     6    8 from     0.11071E-01 to     0.12523E-01 ref=     1.9494    
 checkperc> Increasing con cutoff atoms    54   60 from     0.75611E-02 to     0.77889E-02 ref=     1.5290    
 checkperc> Increasing con cutoff atoms    56   58 from     0.20132E-01 to     0.20178E-01 ref=     2.3847    
 checkperc> Increasing con cutoff atoms   138  142 from     0.53042E-01 to     0.53457E-01 ref=     2.0975    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_U and 9_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=   144
 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=    -387.3823641     RMS=.1276531197     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   4.188     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0522 Dev= 0.91% S= 3.79 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     913 steps. Energy=    -391.7507267       time=       2.09
 Minus side of path:                     903 steps. Energy=    -391.1159867       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7507267 0.65482         -391.0959095 0.20077E-01     -391.1159867   4.118   3.774   3.495  41.485
        Known (#6)                                              Known (#9)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      4 missing connections, weight=     32745.    
 decide> The unconnected minima in the chain and their distances are:
     2        5.50    11    10       21.23     8     8       22.33    13    13       22.75     5 
 

 tryconnect> Interpolation for minima 2_F and 11_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=   137
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -389.7733734     RMS=.8761267241     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   13.12     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.1294 Dev= 0.48% S= 5.53 time= 0.45
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.44

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     950 steps. Energy=    -394.7678708       time=       2.31
 Minus side of path:                     942 steps. Energy=    -395.4417387       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7678708 0.23315         -394.5347249 0.90701         -395.4417387   7.095   5.501   5.437  26.669
        Known (#2)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 8_U 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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -282.3751468     RMS=22.53840352     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      8    10 dist=   27.78     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 280 RMS= 0.0479 Dev= 1.56% S= 22.55 time= 3.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   9.18

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     939 steps. Energy=    -393.0415826       time=       2.34
 Minus side of path:                     889 steps. Energy=    -390.7995157       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0415826  2.4701         -390.5715311 0.22798         -390.7995157  17.510  16.446  10.709  13.540
        *NEW* (Placed in 14)                                    Known (#7)
 checkperc> Increasing con cutoff atoms    27   28 from     0.35302E-02 to     0.35736E-02 ref=    0.98208    
 checkperc> Increasing con cutoff atoms    29   36 from     0.35130E-01 to     0.36678E-01 ref=     2.4528    
 checkperc> Increasing con cutoff atoms    29   38 from     0.26753E-01 to     0.29747E-01 ref=     3.8232    
 checkperc> Increasing con cutoff atoms    36   38 from     0.59221E-02 to     0.64811E-02 ref=     1.4582    
 checkperc> Increasing con cutoff atoms    39   44 from     0.13835E-01 to     0.14471E-01 ref=     2.5376    
 checkperc> Increasing con cutoff atoms    39   45 from     0.65297E-02 to     0.74174E-02 ref=     3.6163    
 checkperc> Increasing con cutoff atoms   120  121 from     0.58989E-02 to     0.59946E-02 ref=     1.3725    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_U and 13_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=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -359.7046483     RMS=9.653135880     images=   4
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      8    13 dist=   29.04     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 280 RMS= 0.6195 Dev= 1.82% S= 23.10 time= 3.18
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.79

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1094 steps. Energy=    -396.1254106       time=       3.77
 Minus side of path:                     903 steps. Energy=    -387.3836431       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.1254106  8.7740         -387.3514189 0.32224E-01     -387.3836431  21.357  20.128   3.632  39.919
        *NEW* (Placed in 15)                                    Known (#13)
 checkperc> Increasing con cutoff atoms     1    3 from     0.30899E-02 to     0.55019E-02 ref=     1.0536    
 checkperc> Increasing con cutoff atoms     1    5 from     0.38105E-01 to     0.51399E-01 ref=     1.9427    
 checkperc> Increasing con cutoff atoms     1    6 from     0.12001E-01 to     0.16797E-01 ref=     2.1754    
 checkperc> Increasing con cutoff atoms     1    7 from     0.32111E-01 to     0.47617E-01 ref=     1.7049    
 checkperc> Increasing con cutoff atoms     1    9 from     0.84135E-01 to     0.11407     ref=     3.1877    
 checkperc> Increasing con cutoff atoms     2    3 from     0.86705E-02 to     0.94274E-02 ref=     1.0461    
 checkperc> Increasing con cutoff atoms     2    4 from     0.13363E-01 to     0.13503E-01 ref=     1.7345    
 checkperc> Increasing con cutoff atoms     2    6 from     0.58580E-01 to     0.10665     ref=     2.7759    
 checkperc> Increasing con cutoff atoms     3    6 from     0.72655E-02 to     0.85765E-02 ref=     2.3606    
 checkperc> Increasing con cutoff atoms     4    6 from     0.34359E-01 to     0.44424E-01 ref=     3.2395    
 checkperc> Increasing con cutoff atoms     4    7 from     0.70159E-01 to     0.93196E-01 ref=     3.2190    
 checkperc> Increasing con cutoff atoms     4    9 from     0.40372E-01 to     0.71022E-01 ref=     2.9244    
 checkperc> Increasing con cutoff atoms     6    8 from     0.12523E-01 to     0.26474E-01 ref=     1.9494    
 checkperc> Increasing con cutoff atoms     6    9 from     0.10311E-01 to     0.22230E-01 ref=     2.5280    
 checkperc> Increasing con cutoff atoms     7    9 from     0.32697E-01 to     0.41436E-01 ref=     3.6879    
 checkperc> Increasing con cutoff atoms     7   11 from     0.36706E-01 to     0.61643E-01 ref=     4.5501    
 checkperc> Increasing con cutoff atoms     7   13 from     0.32657E-01 to     0.95483E-01 ref=     5.8951    
 checkperc> Increasing con cutoff atoms     8   10 from     0.11445     to     0.18674     ref=     4.8127    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S and 13_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=    26
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    122 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    147 steps, energy/image=    -304.4987642     RMS=23.88900899     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   28.34     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0228 Dev= 0.57% S= 23.20 time= 3.04
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.29
 isnewts> transition state is the same as number        7 energy=     -385.3076600929
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1516 steps. Energy=    -392.0258724       time=       6.82
 Minus side of path:                    1032 steps. Energy=    -387.3836431       time=       4.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0258724  6.7182         -385.3076601  2.0760         -387.3836431  49.298  39.529   2.758  52.566
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     37969.    
 decide> The unconnected minima in the chain and their distances are:
    11       22.39     8     8       14.54    15    13       22.75     5 
 

 tryconnect> Interpolation for minima 8_U and 11_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    57
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     99 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    124 steps, energy/image=     5.247115563     RMS=26.55493233     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   30.05     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 315 RMS= 0.1949 Dev= 1.15% S= 24.37 time= 4.05
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  12.00
 isnewts> transition state is the same as number       10 energy=     -390.5715310688
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     918 steps. Energy=    -393.0415826       time=       2.87
 Minus side of path:                     887 steps. Energy=    -390.7995157       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0415826  2.4701         -390.5715311 0.22798         -390.7995157  17.510  16.446  10.690  13.564
        Known (#14)                                             Known (#7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 8_U and 15_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   120
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -377.7137842     RMS=5.562056086     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      8    15 dist=   20.30     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.0381 Dev= 0.76% S= 14.75 time= 1.82
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     990 steps. Energy=    -393.9508701       time=       2.39
 Minus side of path:                     906 steps. Energy=    -389.9917343       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9508701  4.0910         -389.8598983 0.13184         -389.9917343  19.194  18.002  10.038  14.446
        *NEW* (Placed in 16)                                    Known (#8)
 checkperc> Increasing con cutoff atoms    38   50 from     0.57010E-02 to     0.67319E-02 ref=     1.5259    
 checkperc> Increasing con cutoff atoms    39   45 from     0.74174E-02 to     0.76760E-02 ref=     3.6163    
 checkperc> Increasing con cutoff atoms    40   41 from     0.31491E-02 to     0.32322E-02 ref=     1.3706    
 checkperc> Increasing con cutoff atoms    40   45 from     0.39326E-02 to     0.53530E-02 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    41   44 from     0.40476E-02 to     0.55644E-02 ref=     2.2654    
 checkperc> Increasing con cutoff atoms    42   44 from     0.36966E-02 to     0.48703E-02 ref=     2.1530    
 checkperc> Increasing con cutoff atoms    42   46 from     0.53669E-02 to     0.90546E-02 ref=     2.0728    
 checkperc> Increasing con cutoff atoms    43   46 from     0.29077E-01 to     0.31125E-01 ref=     4.3945    
 checkperc> Increasing con cutoff atoms    46   47 from     0.34776E-01 to     0.48822E-01 ref=     2.6808    
 checkperc> Increasing con cutoff atoms    46   48 from     0.41991E-01 to     0.50358E-01 ref=     4.6986    
 checkperc> Increasing con cutoff atoms    46   49 from     0.45494E-01 to     0.58693E-01 ref=     4.0187    
 checkperc> Increasing con cutoff atoms    54   60 from     0.77889E-02 to     0.80605E-02 ref=     1.5290    
 checkperc> Increasing con cutoff atoms   119  121 from     0.43129E-01 to     0.43291E-01 ref=     2.6176    
 checkperc> Increasing con cutoff atoms   119  130 from     0.58204E-01 to     0.61685E-01 ref=     2.5283    
 checkperc> Increasing con cutoff atoms   120  121 from     0.59946E-02 to     0.62622E-02 ref=     1.3725    
 checkperc> Increasing con cutoff atoms   124  126 from     0.14723E-01 to     0.14939E-01 ref=     2.0495    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S and 13_U 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=    26
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    122 fraction=    0.990000 images=    15 time=       0.7
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    147 steps, energy/image=    -360.3472400     RMS=11.75816524     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   31.36     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0095 Dev= 4.72% S= 24.96 time= 24.77
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.62
 isnewts> transition state is the same as number        7 energy=     -385.3076600927
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     45636.    
 decide> The unconnected minima in the chain and their distances are:
    10       25.53    15    15       30.67     5 
 

 tryconnect> Interpolation for minima 10_F and 15_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    211 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    236 steps, energy/image=    -370.0542721     RMS=2.777747833     images=   4
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     10    15 dist=   31.18     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 315 RMS= 0.0783 Dev= 2.22% S= 28.93 time= 4.06
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  11.12

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     997 steps. Energy=    -392.8183303       time=       2.42
 Minus side of path:                     999 steps. Energy=    -393.0109403       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.8183303  1.6986         -391.1197043  1.8912         -393.0109403  24.124  22.495   2.499  58.019
        Known (#10)                                             *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    27   28 from     0.35736E-02 to     0.35905E-02 ref=    0.98208    
 checkperc> Increasing con cutoff atoms    29   36 from     0.36678E-01 to     0.44000E-01 ref=     2.4528    
 checkperc> Increasing con cutoff atoms    29   37 from     0.64293E-01 to     0.73996E-01 ref=     2.5588    
 checkperc> Increasing con cutoff atoms    29   38 from     0.29747E-01 to     0.33350E-01 ref=     3.8232    
 checkperc> Increasing con cutoff atoms    39   45 from     0.76760E-02 to     0.83998E-02 ref=     3.6163    
 checkperc> Increasing con cutoff atoms    42   44 from     0.48703E-02 to     0.50632E-02 ref=     2.1530    
 checkperc> Increasing con cutoff atoms    42   46 from     0.90546E-02 to     0.11625E-01 ref=     2.0728    
 checkperc> Increasing con cutoff atoms    43   46 from     0.31125E-01 to     0.31406E-01 ref=     4.3945    
 checkperc> Increasing con cutoff atoms    44   46 from     0.92922E-02 to     0.97828E-02 ref=     2.0488    
 checkperc> Increasing con cutoff atoms    46   47 from     0.48822E-01 to     0.50120E-01 ref=     2.6808    
 checkperc> Increasing con cutoff atoms    46   48 from     0.50358E-01 to     0.50660E-01 ref=     4.6986    
 checkperc> Increasing con cutoff atoms    46   49 from     0.58693E-01 to     0.59246E-01 ref=     4.0187    
 checkperc> Increasing con cutoff atoms   114  116 from     0.53798E-02 to     0.54210E-02 ref=     1.3387    
 Unconnected minimum 17 found its way to F set.

 tryconnect> Interpolation for minima 5_S and 15_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    20
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    148 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    173 steps, energy/image=    -324.3192316     RMS=14.06027359     images=   4
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      5    15 dist=   38.97     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 385 RMS= 0.1308 Dev= 6.69% S= 34.25 time= 5.79
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   5.77
 isnewts> transition state is the same as number        7 energy=     -385.3076600927
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     41339.    
 decide> The unconnected minima in the chain and their distances are:
    17       34.54     9 
 

 tryconnect> Interpolation for minima 9_S and 17_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=     6
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    196 fraction=    0.990000 images=     4 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    221 steps, energy/image=    -156.8906058     RMS=28.09902750     images=   4
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      9    17 dist=   43.97     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 455 RMS= 0.0791 Dev= 5.06% S= 40.66 time= 8.36
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.71

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     976 steps. Energy=    -392.0449973       time=       2.36
 Minus side of path:                     988 steps. Energy=    -391.7507267       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0449973  3.8403         -388.2046636  3.5461         -391.7507267  40.257  35.826   2.003  72.391
        *NEW* (Placed in 18)                                    Known (#6)
 checkperc> Increasing con cutoff atoms    39   42 from     0.83697E-02 to     0.84443E-02 ref=     3.6261    
 checkperc> Increasing con cutoff atoms    50   53 from     0.17051E-01 to     0.18437E-01 ref=     1.9971    
 checkperc> Increasing con cutoff atoms    52   55 from     0.35398E-01 to     0.39359E-01 ref=     2.4540    
 checkperc> Increasing con cutoff atoms   138  142 from     0.53457E-01 to     0.56613E-01 ref=     2.0975    
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     929.73    
 decide> The unconnected minima in the chain and their distances are:
    17        5.90    14    14        8.97    18 
 

 tryconnect> Interpolation for minima 14_U and 17_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=   136
 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=    -388.7495311     RMS=.2026056287     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     14    17 dist=   13.63     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.0283 Dev= 0.68% S= 5.91 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.06

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     819 steps. Energy=    -393.0794579       time=       1.79
 Minus side of path:                     803 steps. Energy=    -393.0109403       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0794579 0.94726E-01     -392.9847319 0.26208E-01     -393.0109403   1.668   1.658   9.318  15.562
        *NEW* (Placed in 19)                                    Known (#17)
 checkperc> Increasing con cutoff atoms    39   45 from     0.83998E-02 to     0.99432E-02 ref=     3.6163    
 checkperc> Increasing con cutoff atoms    40   41 from     0.32322E-02 to     0.32801E-02 ref=     1.3706    
 checkperc> Increasing con cutoff atoms    40   45 from     0.53530E-02 to     0.72829E-02 ref=     2.1588    
 checkperc> Increasing con cutoff atoms    40   47 from     0.77353E-02 to     0.87528E-02 ref=     3.4443    
 checkperc> Increasing con cutoff atoms    41   44 from     0.55644E-02 to     0.69055E-02 ref=     2.2654    
 checkperc> Increasing con cutoff atoms    41   48 from     0.44426E-02 to     0.50567E-02 ref=     2.3389    
 checkperc> Increasing con cutoff atoms    41   49 from     0.61289E-02 to     0.65791E-02 ref=     2.7180    
 checkperc> Increasing con cutoff atoms    42   44 from     0.50632E-02 to     0.62488E-02 ref=     2.1530    
 checkperc> Increasing con cutoff atoms    42   47 from     0.91025E-03 to     0.10081E-02 ref=     1.3722    
 checkperc> Increasing con cutoff atoms    42   49 from     0.36112E-02 to     0.38172E-02 ref=     2.3319    
 checkperc> Increasing con cutoff atoms    43   45 from     0.84782E-02 to     0.95885E-02 ref=     3.5235    
 checkperc> Increasing con cutoff atoms    43   46 from     0.31406E-01 to     0.33634E-01 ref=     4.3945    
 checkperc> Increasing con cutoff atoms    43   47 from     0.64919E-02 to     0.66371E-02 ref=     2.8458    
 checkperc> Increasing con cutoff atoms    43   49 from     0.23685E-02 to     0.24286E-02 ref=     2.4277    
 checkperc> Increasing con cutoff atoms    45   47 from     0.72035E-02 to     0.82497E-02 ref=     2.3789    
 checkperc> Increasing con cutoff atoms    45   48 from     0.98209E-02 to     0.11107E-01 ref=     4.0120    
 checkperc> Increasing con cutoff atoms    45   49 from     0.91273E-02 to     0.10170E-01 ref=     3.5780    
 checkperc> Increasing con cutoff atoms    46   47 from     0.50120E-01 to     0.52283E-01 ref=     2.6808    
 checkperc> Increasing con cutoff atoms    46   48 from     0.50660E-01 to     0.53387E-01 ref=     4.6986    
 checkperc> Increasing con cutoff atoms    46   49 from     0.59246E-01 to     0.62121E-01 ref=     4.0187    
 checkperc> Increasing con cutoff atoms    47   48 from     0.42745E-02 to     0.42897E-02 ref=     2.4245    
 checkperc> Increasing con cutoff atoms    48   49 from     0.16840E-02 to     0.16951E-02 ref=     1.3927    
 Unconnected minimum 19 found its way to F set.

 tryconnect> Interpolation for minima 14_U and 18_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=   124
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -388.2852957     RMS=.4135995673     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     14    18 dist=   9.808     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.1960 Dev= 0.46% S= 9.02 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     911 steps. Energy=    -395.9761291       time=       2.13
 Minus side of path:                     844 steps. Energy=    -399.0761276       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.9761291  1.1221         -394.8540576  4.2221         -399.0761276   8.371   5.572  11.215  12.929
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 checkperc> Increasing con cutoff atoms    50   53 from     0.18437E-01 to     0.19634E-01 ref=     1.9971    
 checkperc> Increasing con cutoff atoms   132  135 from     0.39522E-01 to     0.44685E-01 ref=     2.4493    
 checkperc> Increasing con cutoff atoms   138  139 from     0.63974E-02 to     0.67454E-02 ref=     1.4558    
 checkperc> Increasing con cutoff atoms    34   35 from     0.29046E-02 to     0.34190E-02 ref=     1.2337    
 checkperc> Increasing con cutoff atoms   132  135 from     0.44685E-01 to     0.61945E-01 ref=     2.4493    
 checkperc> Increasing con cutoff atoms   134  135 from     0.89054E-02 to     0.11350E-01 ref=     1.5351    
 checkperc> Increasing con cutoff atoms   135  137 from     0.57670E-01 to     0.64045E-01 ref=     2.5329    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     1584.4    
 decide> The unconnected minima in the chain and their distances are:
    19        5.15    14    14        8.97    18 
 

 tryconnect> Interpolation for minima 14_U and 19_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     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -388.6718207     RMS=.5273532263     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     14    19 dist=   8.612     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5170 Dev= 0.49% S= 5.16 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.50

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     867 steps. Energy=    -393.0415826       time=       1.95
 Minus side of path:                     838 steps. Energy=    -393.0794579       time=       1.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0415826 0.83486E-01     -392.9580965 0.12136         -393.0794579   5.646   5.155   8.040  18.035
        Known (#14)                                             Known (#19)
 Unconnected minimum 14 found its way to F set.

 tryconnect> Interpolation for minima 14_F and 18_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=   124
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -388.0731215     RMS=.9407416807     images=  15
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     14    18 dist=   11.80     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 805 RMS= 0.0294 Dev= 4.80% S= 12.19 time= 27.10
 Following    1 images are candidates for TS:   19  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.35

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     901 steps. Energy=    -392.0449973       time=       2.09
 Minus side of path:                     884 steps. Energy=    -394.3257737       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.0449973  1.2710         -390.7739783  3.5518         -394.3257737  10.069   8.575   8.744  16.584
        Known (#18)                                             *NEW* (Placed in 22)
 checkperc> Increasing con cutoff atoms    34   35 from     0.34190E-02 to     0.39079E-02 ref=     1.2337    
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     1692.9    
 decide> The unconnected minima in the chain and their distances are:
    14       11.53    21    21        5.36    22 
 

 tryconnect> Interpolation for minima 14_F and 21_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=   130
 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=    -388.4228726     RMS=.3393354644     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     14    21 dist=   17.93     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.1207 Dev= 3.53% S= 11.81 time= 1.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     874 steps. Energy=    -393.0415826       time=       1.98
 Minus side of path:                     951 steps. Energy=    -399.0761276       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.0415826 0.28349         -392.7580881  6.3180         -399.0761276  12.110  11.536  10.695  13.558
        Known (#14)                                             Known (#21)
 Unconnected minimum 21 found its way to F set.

 tryconnect> Interpolation for minima 21_F and 22_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=   140
 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=    -390.6445474     RMS=2.365166730     images=   3
 intlbfgs> First  minimum number     21
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     21    22 dist=   12.74     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 0.1729 Dev= 0.72% S= 5.44 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   2.91

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     819 steps. Energy=    -399.0761276       time=       1.83
 Minus side of path:                     873 steps. Energy=    -394.3257737       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.0761276  6.1478         -392.9283376  1.3974         -394.3257737   6.390   5.359  15.172   9.557
        Known (#21)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -391.1712673  2.6666        -388.5046940  4.2402        -392.7449319  13.243   4.558  16.258   8.919
   1     -392.7449319  4.6984        -388.0464856  3.1113        -391.1577527  32.628  31.123   1.841  78.775
   4     -391.1577527 0.74320E-01    -391.0834322 0.32554E-01    -391.1159867   1.180   1.167   5.808  24.967
   8     -391.1159867 0.20077E-01    -391.0959095 0.65482        -391.7507267   4.118   3.774   3.495  41.485
  16     -391.7507267  3.5461        -388.2046636  3.8403        -392.0449973  40.257  35.826   2.003  72.391
  20     -392.0449973  1.2710        -390.7739783  3.5518        -394.3257737  10.069   8.575   8.744  16.584
  22     -394.3257737  1.3974        -392.9283376  6.1478        -399.0761276   6.390   5.359  15.172   9.557
  21     -399.0761276  6.3180        -392.7580881 0.28349        -393.0415826  12.110  11.536  10.695  13.558
  19     -393.0415826 0.83486E-01    -392.9580965 0.12136        -393.0794579   5.646   5.155   8.040  18.035
  17     -393.0794579 0.94726E-01    -392.9847319 0.26208E-01    -393.0109403   1.668   1.658   9.318  15.562
  15     -393.0109403  1.8912        -391.1197043  1.6986        -392.8183303  24.124  22.495   2.499  58.019
   6     -392.8183303 0.62939        -392.1889371  3.2528        -395.4417387  11.618  10.428   3.048  47.572
   9     -395.4417387 0.90701        -394.5347249 0.23315        -394.7678708   7.095   5.501   5.437  26.669

 Number of TS in the path       =     13
 Number of cycles               =     10

 Elapsed time=                               379.85
 OPTIM> # of energy calls=                         46 time=           0.06 %=  0.0
 OPTIM> # of energy+gradient calls=            157341 time=         214.80 %= 56.5
 OPTIM> # of energy+gradient+Hessian calls=      1162 time=           5.18 %=  1.4
