
 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)@comp31.ch.
                 Created on  5/28/12 at 10:30:17 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=    -375.1744094     RMS force=    0.9932691612E-06
 OPTIM> Final energy  =    -371.2775909     RMS force=    0.9258943288E-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      28.24574896    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     21361.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.72     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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    193 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    218 steps, energy/image=    -193.1162613     RMS=5.565600198     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   34.36     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 350 RMS= 0.2124 Dev= 1.85% S= 30.57 time= 4.64
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        168
 DNEB run yielded 1 true transition state(s) time=  16.34

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1844 steps. Energy=    -379.4679529       time=       9.97
 Minus side of path:                    1497 steps. Energy=    -375.1744094       time=       7.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.4679529  10.214         -369.2540304  5.9204         -375.1744094  51.930  41.735   3.132  46.296
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms     1    3 from     0.38780E-02 to     0.50606E-02 ref=     1.0524    
 checkperc> Increasing con cutoff atoms     1    4 from     0.24062E-01 to     0.39660E-01 ref=     1.7418    
 checkperc> Increasing con cutoff atoms     1    5 from     0.43016E-01 to     0.48149E-01 ref=     1.9477    
 checkperc> Increasing con cutoff atoms     1    6 from     0.32168E-01 to     0.76535E-01 ref=     2.1635    
 checkperc> Increasing con cutoff atoms     1    7 from     0.59361E-01 to     0.62891E-01 ref=     1.7132    
 checkperc> Increasing con cutoff atoms     2    4 from     0.20158E-01 to     0.26344E-01 ref=     1.7354    
 checkperc> Increasing con cutoff atoms     2    5 from     0.64589E-01 to     0.71450E-01 ref=     2.0118    
 checkperc> Increasing con cutoff atoms     3    4 from     0.81090E-02 to     0.14767E-01 ref=     1.0418    
 checkperc> Increasing con cutoff atoms     3    9 from     0.78927E-01 to     0.10050     ref=     2.4232    
 checkperc> Increasing con cutoff atoms     4    5 from     0.13922E-01 to     0.20073E-01 ref=     2.0888    
 checkperc> Increasing con cutoff atoms     4    6 from     0.14115     to     0.15372     ref=     3.1326    
 checkperc> Increasing con cutoff atoms     5    6 from     0.58851E-02 to     0.67589E-02 ref=     1.5239    
 checkperc> Increasing con cutoff atoms     5    7 from     0.36959E-01 to     0.40450E-01 ref=     2.3755    
 checkperc> Increasing con cutoff atoms     9   11 from     0.30632E-02 to     0.32398E-02 ref=     1.3336    
 checkperc> Increasing con cutoff atoms     9   13 from     0.13584E-01 to     0.14868E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    15   20 from     0.67267E-02 to     0.82089E-02 ref=     2.1598    
 checkperc> Increasing con cutoff atoms    16   19 from     0.40045E-02 to     0.60361E-02 ref=     2.2647    
 checkperc> Increasing con cutoff atoms    17   19 from     0.39323E-02 to     0.54749E-02 ref=     2.1522    
 checkperc> Increasing con cutoff atoms    18   21 from     0.17138E-01 to     0.24946E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    21   23 from     0.25999E-01 to     0.36743E-01 ref=     4.7110    
 checkperc> Increasing con cutoff atoms    21   24 from     0.29462E-01 to     0.38156E-01 ref=     4.0344    
 checkperc> Increasing con cutoff atoms    27   33 from     0.11024     to     0.11933     ref=     3.1426    
 checkperc> Increasing con cutoff atoms    29   30 from     0.72295E-02 to     0.78982E-02 ref=     1.5467    
 checkperc> Increasing con cutoff atoms    29   31 from     0.19959E-01 to     0.23203E-01 ref=     2.3870    
 checkperc> Increasing con cutoff atoms    29   34 from     0.50297E-02 to     0.52476E-02 ref=     1.5283    
 checkperc> Increasing con cutoff atoms    30   31 from     0.42895E-02 to     0.47041E-02 ref=     1.4257    
 checkperc> Increasing con cutoff atoms    31   32 from     0.54707E-02 to     0.69628E-02 ref=    0.96683    
 checkperc> Increasing con cutoff atoms    36   38 from     0.34052E-02 to     0.42332E-02 ref=     1.4561    
 checkperc> Increasing con cutoff atoms    38   52 from     0.39493E-01 to     0.52387E-01 ref=     2.4103    
 checkperc> Increasing con cutoff atoms    38   53 from     0.77078E-01 to     0.10891     ref=     2.4918    
 checkperc> Increasing con cutoff atoms    52   53 from     0.39407E-02 to     0.40251E-02 ref=    0.98265    
 checkperc> Increasing con cutoff atoms    54   62 from     0.41196E-01 to     0.60191E-01 ref=     2.4353    
 checkperc> Increasing con cutoff atoms    54   63 from     0.80149E-01 to     0.86929E-01 ref=     2.5294    
 checkperc> Increasing con cutoff atoms    54   64 from     0.35147E-01 to     0.43549E-01 ref=     3.8082    
 checkperc> Increasing con cutoff atoms    60   61 from     0.28608E-02 to     0.37982E-02 ref=     1.2353    
 checkperc> Increasing con cutoff atoms    60   62 from     0.38635E-02 to     0.42121E-02 ref=     1.3353    
 checkperc> Increasing con cutoff atoms    61   62 from     0.18384E-01 to     0.18972E-01 ref=     2.2449    
 checkperc> Increasing con cutoff atoms    61   64 from     0.60548E-01 to     0.80041E-01 ref=     2.7714    
 checkperc> Increasing con cutoff atoms    62   64 from     0.34766E-02 to     0.52766E-02 ref=     1.4566    
 checkperc> Increasing con cutoff atoms    62   71 from     0.73976E-01 to     0.84388E-01 ref=     2.4481    
 checkperc> Increasing con cutoff atoms    93  108 from     0.14327     to     0.14357     ref=     2.5298    
 checkperc> Increasing con cutoff atoms   105  108 from     0.25293E-01 to     0.39301E-01 ref=     2.0015    
 checkperc> Increasing con cutoff atoms   105  109 from     0.25153E-01 to     0.39578E-01 ref=     2.4553    
 checkperc> Increasing con cutoff atoms   106  109 from     0.78335E-01 to     0.10403     ref=     2.7979    
 checkperc> Increasing con cutoff atoms   107  110 from     0.38705E-01 to     0.70417E-01 ref=     2.4551    
 checkperc> Increasing con cutoff atoms   109  110 from     0.98562E-02 to     0.15640E-01 ref=     1.5506    
 checkperc> Increasing con cutoff atoms   109  113 from     0.28562E-01 to     0.31388E-01 ref=     2.5642    
 checkperc> Increasing con cutoff atoms   109  117 from     0.98636E-01 to     0.10676     ref=     2.5330    
 checkperc> Increasing con cutoff atoms   114  117 from     0.22915E-01 to     0.25318E-01 ref=     1.9961    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     42722.    
 decide> The unconnected minima in the chain and their distances are:
     2       27.72     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    236 fraction=    0.990000 images=    21 time=       1.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    261 steps, energy/image=     12478.27882     RMS=21.08387938     images=  21
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   77.34     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0532 Dev= 3.05% S= 36.99 time= 24.49
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  16.16

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     966 steps. Energy=    -369.8751172       time=       2.25
 Minus side of path:                    1050 steps. Energy=    -371.3854582       time=       2.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -369.8751172 0.10837         -369.7667497  1.6187         -371.3854582  21.878  19.212   2.932  49.449
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms    29   34 from     0.52476E-02 to     0.53150E-02 ref=     1.5283    
 checkperc> Increasing con cutoff atoms    29   38 from     0.28009E-01 to     0.30936E-01 ref=     3.8219    
 checkperc> Increasing con cutoff atoms    29   39 from     0.11881     to     0.13694     ref=     4.7910    
 checkperc> Increasing con cutoff atoms    34   36 from     0.37549E-02 to     0.40591E-02 ref=     1.3370    
 checkperc> Increasing con cutoff atoms    37   38 from     0.97472E-02 to     0.14106E-01 ref=     2.1183    
 checkperc> Increasing con cutoff atoms    67   70 from     0.89094E-02 to     0.93603E-02 ref=     3.0792    
 checkperc> Increasing con cutoff atoms    85   88 from     0.11354E-01 to     0.11636E-01 ref=     1.0479    
 checkperc> Increasing con cutoff atoms   110  113 from     0.35448E-02 to     0.46084E-02 ref=     1.5239    
 checkperc> Increasing con cutoff atoms    29   37 from     0.88586E-01 to     0.88962E-01 ref=     2.5831    
 checkperc> Increasing con cutoff atoms    34   37 from     0.14858E-01 to     0.14953E-01 ref=     2.0004    
 checkperc> Increasing con cutoff atoms    35   37 from     0.21599E-01 to     0.21736E-01 ref=     3.0934    
 checkperc> Increasing con cutoff atoms    50   54 from     0.19082E-01 to     0.19092E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    63   64 from     0.21840E-01 to     0.21842E-01 ref=     2.1097    
 checkperc> Increasing con cutoff atoms    86   88 from     0.26847E-01 to     0.26849E-01 ref=     1.7022    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     21386.    
 decide> The unconnected minima in the chain and their distances are:
     2        1.00     5     5       27.73     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=   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=    -367.5609147     RMS=.2319333404E-01 images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   1.805     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0186 Dev= 0.32% S= 1.01 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.27

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     972 steps. Energy=    -371.3854582       time=       2.95
 Minus side of path:                     900 steps. Energy=    -371.2775909       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -371.3854582 0.11991         -371.2655476 0.12043E-01     -371.2775909   1.006   1.004  39.900   3.634
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 5_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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    538 fraction=    0.990000 images=     7 time=       0.5
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    563 steps, energy/image=    -333.0880391     RMS=.9087109603     images=   8
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   57.43     Attempts, images and iterations=     0    17   595
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 595 RMS= 0.2352 Dev= 5.84% S= 41.43 time= 13.17
 Following    3 images are candidates for TS:    3    7   13  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):        242
 DNEB run yielded 2 true transition state(s) time=  53.34
 isnewts> transition state is the same as number        2 energy=     -369.7667496997
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     928 steps. Energy=    -378.1911587       time=       2.25
 Minus side of path:                     881 steps. Energy=    -373.2945617       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.1911587  5.8854         -372.3057651 0.98880         -373.2945617  13.095  12.441   1.883  77.004
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    36   37 from     0.32709E-02 to     0.32755E-02 ref=    0.98112    
 checkperc> Increasing con cutoff atoms    91   93 from     0.63563E-02 to     0.65505E-02 ref=     1.4564    
 checkperc> Increasing con cutoff atoms   109  114 from     0.61722E-02 to     0.74243E-02 ref=     1.5290    
 checkperc> Increasing con cutoff atoms   110  114 from     0.39589E-01 to     0.48681E-01 ref=     2.5521    
 checkperc> Increasing con cutoff atoms   114  115 from     0.61268E-02 to     0.63912E-02 ref=     1.2342    
 checkperc> Increasing con cutoff atoms   138  140 from     0.46806E-01 to     0.57438E-01 ref=     2.0881    
 checkperc> Increasing con cutoff atoms    15   16 from     0.33210E-02 to     0.38900E-02 ref=     1.3704    
 checkperc> Increasing con cutoff atoms    16   18 from     0.23611E-02 to     0.34388E-02 ref=     1.3736    
 checkperc> Increasing con cutoff atoms    16   23 from     0.73674E-02 to     0.11092E-01 ref=     2.3381    
 checkperc> Increasing con cutoff atoms    16   24 from     0.94464E-02 to     0.12218E-01 ref=     2.7159    
 checkperc> Increasing con cutoff atoms    18   22 from     0.69013E-02 to     0.10441E-01 ref=     2.8455    
 checkperc> Increasing con cutoff atoms    20   22 from     0.11199E-01 to     0.11470E-01 ref=     2.3779    
 checkperc> Increasing con cutoff atoms    21   22 from     0.27715E-01 to     0.35356E-01 ref=     2.6996    
 checkperc> Increasing con cutoff atoms    22   23 from     0.48625E-02 to     0.56334E-02 ref=     2.4245    
 checkperc> Increasing con cutoff atoms    25   29 from     0.13779E-01 to     0.14828E-01 ref=     2.4463    
 checkperc> Increasing con cutoff atoms    50   54 from     0.19092E-01 to     0.22540E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    75   78 from     0.42237E-01 to     0.45384E-01 ref=     2.4372    
 checkperc> Increasing con cutoff atoms    75   79 from     0.77395E-01 to     0.81254E-01 ref=     2.5315    
 checkperc> Increasing con cutoff atoms    76   78 from     0.41089E-02 to     0.45119E-02 ref=     1.3335    
 checkperc> Increasing con cutoff atoms    80   93 from     0.31068E-01 to     0.31220E-01 ref=     3.8068    
 checkperc> Increasing con cutoff atoms    91   93 from     0.65505E-02 to     0.67509E-02 ref=     1.4564    
 checkperc> Increasing con cutoff atoms   109  114 from     0.74243E-02 to     0.74569E-02 ref=     1.5290    
 checkperc> Increasing con cutoff atoms   110  111 from     0.47440E-02 to     0.55285E-02 ref=     1.4275    
 checkperc> Increasing con cutoff atoms   120  122 from     0.46023E-02 to     0.46353E-02 ref=     2.1266    
 checkperc> Increasing con cutoff atoms   121  127 from     0.62028E-02 to     0.62108E-02 ref=     2.4054    
 checkperc> Increasing con cutoff atoms   132  134 from     0.45273E-02 to     0.46108E-02 ref=     1.4567    
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     963 steps. Energy=    -369.8751172       time=       2.85
 Minus side of path:                    1079 steps. Energy=    -371.3854582       time=       3.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -369.8751172 0.10837         -369.7667497  1.6187         -371.3854582  21.878  19.212   2.932  49.446
        Known (#4)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     24885.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.94     6     6        8.34     1 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    225 fraction=    0.990000 images=     5 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    250 steps, energy/image=     54.40530994     RMS=34.72316035     images=   5
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   42.40     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.7909635100    
 Double-ended search iterations= 420 RMS= 0.1096 Dev= 2.45% S= 35.16 time= 6.72
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.97

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1304 steps. Energy=    -371.3854582       time=       6.21
 Minus side of path:                    1411 steps. Energy=    -375.6732872       time=       7.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -371.3854582  2.8531         -368.5323756  7.1409         -375.6732872  41.582  27.944   2.808  51.646
        Known (#5)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms   121  127 from     0.62108E-02 to     0.64905E-02 ref=     2.4054    
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 1_S 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=   141
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     55 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -369.8937548     RMS=.3379109411     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   10.77     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 4.4067 Dev= 1.65% S= 9.11 time= 0.46
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.91
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     44.215    
 decide> The unconnected minima in the chain and their distances are:
     8        3.53     1 
 

 tryconnect> Interpolation for minima 1_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   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=    -371.3483315     RMS=.1126955575     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   4.517     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0924 Dev= 0.58% S= 3.57 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.77

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     911 steps. Energy=    -375.1744094       time=       2.05
 Minus side of path:                     949 steps. Energy=    -375.6732872       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.1744094 0.14058         -375.0338327 0.63945         -375.6732872   3.617   3.533   6.459  22.449
        Known (#1)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -375.1744094 0.14058        -375.0338327 0.63945        -375.6732872   3.617   3.533   6.459  22.449
   6     -375.6732872  7.1409        -368.5323756  2.8531        -371.3854582  41.582  27.944   2.808  51.646
   3     -371.3854582 0.11991        -371.2655476 0.12043E-01    -371.2775909   1.006   1.004  39.900   3.634

 Number of TS in the path       =      3
 Number of cycles               =      5

 Elapsed time=                               234.18
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             67946 time=          87.20 %= 37.2
 OPTIM> # of energy+gradient+Hessian calls=      1215 time=           6.04 %=  2.6
