
 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)@comp33.ch.
                 Created on  5/28/12 at 10:37:13 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=    -393.2316093     RMS force=    0.9665526158E-06
 OPTIM> Final energy  =    -395.5402750     RMS force=    0.9452649518E-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      4.128286804    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     69.747    
 decide> The unconnected minima in the chain and their distances are:
     2        4.11     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=   138
 intlbfgs> Freezing    130 atoms
 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=    -384.6355184     RMS=.5314537250     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   5.702     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4313 Dev= 2.01% S= 5.19 time= 0.20
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.53
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     139.49    
 decide> The unconnected minima in the chain and their distances are:
     2        4.11     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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -387.2083177     RMS=1.190903408     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   6.088     Attempts, images and iterations=     1    14   490
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 490 RMS= 0.3107 Dev= 3.73% S= 6.10 time= 9.89
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   5.40

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     916 steps. Energy=    -392.9337873       time=       3.20
 Minus side of path:                     928 steps. Energy=    -393.2316093       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9337873  5.3625         -387.5713062  5.6603         -393.2316093   6.085   5.589  11.131  13.027
        *NEW* (Placed in 3)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    25   29 from     0.15517E-01 to     0.15529E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms    27   29 from     0.38353E-02 to     0.38898E-02 ref=     1.4543    
 checkperc> Increasing con cutoff atoms    76   78 from     0.44678E-02 to     0.48181E-02 ref=     1.3339    
 checkperc> Increasing con cutoff atoms    94  101 from     0.35635E-01 to     0.37879E-01 ref=     4.5225    
 checkperc> Increasing con cutoff atoms    95  101 from     0.15956E-01 to     0.17452E-01 ref=     3.1098    
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     240.74    
 decide> The unconnected minima in the chain and their distances are:
     2        6.21     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -390.1355678     RMS=2.240723089     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   7.329     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6256 Dev= 0.72% S= 6.64 time= 0.20
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     481.48    
 decide> The unconnected minima in the chain and their distances are:
     2        6.21     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -390.0933917     RMS=1.000478177     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   7.520     Attempts, images and iterations=     1    17   595
 lbfgs> Final DNEB force constant      45.38039494    
 Double-ended search iterations= 595 RMS= 0.2202 Dev= 0.79% S= 7.05 time= 14.40
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.41

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     890 steps. Energy=    -392.9337873       time=       2.05
 Minus side of path:                     949 steps. Energy=    -393.2316093       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9337873  4.8685         -388.0652561  5.1664         -393.2316093   7.593   6.061  18.390   7.885
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 3 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2006.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -388.1867548     RMS=1.555568486     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   6.218     Attempts, images and iterations=     3    25   875
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 875 RMS= 0.0454 Dev= 3.35% S= 8.12 time= 31.05
 Following    2 images are candidates for TS:   11   16  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         42
 DNEB run yielded 2 true transition state(s) time=   7.42
 isnewts> transition state is the same as number        1 energy=     -387.5713062014
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -388.0652561209
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     933 steps. Energy=    -393.2316093       time=       2.16
 Minus side of path:                     905 steps. Energy=    -392.9337873       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2316093  5.6603         -387.5713062  5.3625         -392.9337873   6.085   5.589  11.115  13.046
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     913 steps. Energy=    -392.9337873       time=       2.11
 Minus side of path:                     934 steps. Energy=    -393.2316093       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.9337873  4.8685         -388.0652561  5.1664         -393.2316093   7.593   6.061  18.386   7.887
        Known (#3)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 3 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2006.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -390.8652862     RMS=1.068301751     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   8.757     Attempts, images and iterations=     3    25   875
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 875 RMS= 0.0892 Dev= 1.80% S= 7.66 time= 30.99
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.20
 isnewts> transition state is the same as number        2 energy=     -388.0652561215
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 3 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2006.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -387.3768079     RMS=.5401640484     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   5.940     Attempts, images and iterations=     3    27   945
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 945 RMS= 0.0574 Dev= 4.57% S= 7.67 time= 36.13
 Following    2 images are candidates for TS:   13   17  
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):         60
 DNEB run yielded 2 true transition state(s) time=   8.85
 isnewts> transition state is the same as number        1 energy=     -387.5713062013
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     921 steps. Energy=    -395.0464234       time=       2.14
 Minus side of path:                     889 steps. Energy=    -393.2316093       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0464234  2.0508         -392.9956716 0.23594         -393.2316093  14.737  14.375   5.489  26.416
        *NEW* (Placed in 4)                                     Known (#1)
 checkperc> Increasing con cutoff atoms    76   78 from     0.48181E-02 to     0.49421E-02 ref=     1.3339    
 checkperc> Increasing con cutoff atoms    96  101 from     0.15201E-01 to     0.16365E-01 ref=     3.1795    
 checkperc> Increasing con cutoff atoms    97  101 from     0.16133E-01 to     0.19581E-01 ref=     2.0831    
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 4 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2006.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -391.0543840     RMS=.4898569567     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   7.691     Attempts, images and iterations=     3    27   945
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 945 RMS= 0.0296 Dev= 5.33% S= 8.46 time= 36.16
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   3.86
 isnewts> transition state is the same as number        2 energy=     -388.0652561215
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 4 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3799.0    
 decide> The unconnected minima in the chain and their distances are:
     2       15.59     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    93
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -386.5839332     RMS=.4311813751     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   16.64     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1805 Dev= 1.53% S= 16.85 time= 0.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   3.97

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     914 steps. Energy=    -393.2321598       time=       2.10
 Minus side of path:                     885 steps. Energy=    -395.0464234       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2321598 0.13321         -393.0989463  1.9475         -395.0464234  13.599  13.392   6.115  23.712
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    25   29 from     0.15529E-01 to     0.15604E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms    96   99 from     0.69346E-02 to     0.70746E-02 ref=     2.2616    
 checkperc> Increasing con cutoff atoms    97  101 from     0.19581E-01 to     0.20666E-01 ref=     2.0831    
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 5 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     118.59    
 decide> The unconnected minima in the chain and their distances are:
     2        4.91     5 
 

 tryconnect> Interpolation for minima 2_F and 5_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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -390.4962946     RMS=.8179523284     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   6.485     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7549 Dev= 0.70% S= 5.94 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.15
 isnewts> transition state is the same as number        1 energy=     -387.5713062013
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 5 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     237.18    
 decide> The unconnected minima in the chain and their distances are:
     2        4.91     5 
 

 tryconnect> Interpolation for minima 2_F and 5_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -388.0597507     RMS=.6159249388     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   7.003     Attempts, images and iterations=     1    16   560
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 560 RMS= 0.0837 Dev= 3.83% S= 9.43 time= 12.68
 Following    3 images are candidates for TS:    6   10   15  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=  10.49
 isnewts> transition state is the same as number        2 energy=     -388.0652561215
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        1 energy=     -387.5713062014
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     912 steps. Energy=    -393.2316093       time=       2.09
 Minus side of path:                     918 steps. Energy=    -393.2321598       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2316093 0.48046E-01     -393.1835638 0.48596E-01     -393.2321598   1.660   1.624   2.027  71.532
        Known (#1)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 5 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     7597.9    
 decide> The unconnected minima in the chain and their distances are:
     2       15.59     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    93
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     62 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     87 steps, energy/image=    -389.3000605     RMS=.6985912298     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   17.72     Attempts, images and iterations=     3    27   945
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 945 RMS= 0.1506 Dev= 5.06% S= 19.59 time= 36.45
 Following    2 images are candidates for TS:   10   24  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=   6.76

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     915 steps. Energy=    -396.6866696       time=       2.13
 Minus side of path:                     857 steps. Energy=    -395.5402750       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.6866696  1.4012         -395.2854727 0.25480         -395.5402750  13.052  12.642   7.057  20.547
        *NEW* (Placed in 6)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    13   25 from     0.48743E-02 to     0.52886E-02 ref=     1.5255    
 checkperc> Increasing con cutoff atoms   101  102 from     0.45801E-01 to     0.45973E-01 ref=     2.7079    
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     938 steps. Energy=    -394.1314058       time=       2.20
 Minus side of path:                     874 steps. Energy=    -395.0464234       time=       1.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1314058  5.3424         -388.7890274  6.2574         -395.0464234   8.477   8.162   4.621  31.380
        *NEW* (Placed in 7)                                     Known (#4)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     260.05    
 decide> The unconnected minima in the chain and their distances are:
     6        6.38     7 
 

 tryconnect> Interpolation for minima 6_F and 7_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   140
 intlbfgs> Freezing    130 atoms
 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=    -389.9230770     RMS=.4960488212     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   7.867     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.9895 Dev= 0.78% S= 6.76 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     897 steps. Energy=    -394.1314058       time=       2.05
 Minus side of path:                     889 steps. Energy=    -395.0464234       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1314058  4.9856         -389.1458512  5.9006         -395.0464234  10.593   8.501   7.579  19.131
        Known (#7)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 7 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     304.18    
 decide> The unconnected minima in the chain and their distances are:
     6        6.72     4 
 

 tryconnect> Interpolation for minima 4_S and 6_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     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -375.8760229     RMS=2.363724518     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   13.62     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.3836 Dev= 0.86% S= 7.84 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.57

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     896 steps. Energy=    -396.6866696       time=       2.06
 Minus side of path:                     904 steps. Energy=    -395.0464234       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.6866696  7.2904         -389.3962920  5.6501         -395.0464234   9.921   6.719   5.895  24.596
        Known (#6)                                              Known (#4)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -393.2316093 0.23594        -392.9956716  2.0508        -395.0464234  14.737  14.375   5.489  26.416
  11     -395.0464234  5.6501        -389.3962920  7.2904        -396.6866696   9.921   6.719   5.895  24.596
   8     -396.6866696  1.4012        -395.2854727 0.25480        -395.5402750  13.052  12.642   7.057  20.547

 Number of TS in the path       =      3
 Number of cycles               =     14

 Elapsed time=                               371.15
 OPTIM> # of energy calls=                         28 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            191050 time=         261.50 %= 70.5
 OPTIM> # of energy+gradient+Hessian calls=      1054 time=           4.69 %=  1.3
