
 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 10:29:13 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=    -391.8645413     RMS force=    0.8849644293E-06
 OPTIM> Final energy  =    -379.0342386     RMS force=    0.8130659390E-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      127.9182876    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.15651E+06
 decide> The unconnected minima in the chain and their distances are:
     2       53.76     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   1059 fraction=    0.990000 images=     5 time=       0.9
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1084 steps, energy/image=    -194.7751748     RMS=3.656453981     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   56.85     Attempts, images and iterations=     0    17   595
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 595 RMS= 0.1205 Dev= 8.22% S= 73.26 time= 13.47
 Following    4 images are candidates for TS:    5    8   12   17  
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):        130
 Converged to TS (number of iterations):        202
 Converged to TS (number of iterations):         42
 DNEB run yielded 4 true transition state(s) time=  42.03

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1591 steps. Energy=    -388.1198614       time=       8.19
 Minus side of path:                    1358 steps. Energy=    -390.7287060       time=       5.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1198614  7.1131         -381.0067468  9.7220         -390.7287060  44.307  32.827   2.276  63.696
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    25   26 from     0.19092E-02 to     0.22937E-02 ref=     1.2337    
 checkperc> Increasing con cutoff atoms    93   95 from     0.69791E-01 to     0.77300E-01 ref=     2.5954    
 checkperc> Increasing con cutoff atoms    94   95 from     0.57778E-02 to     0.74334E-02 ref=     1.5266    
 checkperc> Increasing con cutoff atoms    94   99 from     0.34018E-01 to     0.38654E-01 ref=     2.5460    
 checkperc> Increasing con cutoff atoms    94  100 from     0.22258E-01 to     0.27856E-01 ref=     3.6199    
 checkperc> Increasing con cutoff atoms    95   97 from     0.44828E-02 to     0.47014E-02 ref=     2.1258    
 checkperc> Increasing con cutoff atoms   130  131 from     0.26374E-02 to     0.26592E-02 ref=     1.2325    
 checkperc> Increasing con cutoff atoms   143  145 from     0.32787E-02 to     0.35711E-02 ref=     1.2325    
 checkperc> Increasing con cutoff atoms   144  145 from     0.69779E-02 to     0.14197E-01 ref=     2.1630    
 checkperc> Increasing con cutoff atoms     5    7 from     0.36959E-01 to     0.37307E-01 ref=     2.3755    
 checkperc> Increasing con cutoff atoms    16   17 from     0.44884E-02 to     0.46916E-02 ref=     1.3594    
 checkperc> Increasing con cutoff atoms    16   19 from     0.40045E-02 to     0.43473E-02 ref=     2.2647    
 checkperc> Increasing con cutoff atoms    16   22 from     0.42186E-02 to     0.42996E-02 ref=     2.4031    
 checkperc> Increasing con cutoff atoms    17   19 from     0.39323E-02 to     0.55498E-02 ref=     2.1522    
 checkperc> Increasing con cutoff atoms    19   22 from     0.16111E-01 to     0.17754E-01 ref=     3.4499    
 checkperc> Increasing con cutoff atoms    19   23 from     0.21485E-01 to     0.22250E-01 ref=     4.4824    
 checkperc> Increasing con cutoff atoms    19   24 from     0.21525E-01 to     0.22860E-01 ref=     4.4238    
 checkperc> Increasing con cutoff atoms   134  145 from     0.99193E-02 to     0.11600E-01 ref=     2.3763    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1214 steps. Energy=    -382.1830963       time=       4.58
 Minus side of path:                    1021 steps. Energy=    -380.3293306       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1830963  3.1628         -379.0203160  1.3090         -380.3293306  35.918  28.853   2.703  53.645
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    17   20 from     0.16301E-02 to     0.17947E-02 ref=     1.3377    
 checkperc> Increasing con cutoff atoms    96  102 from     0.61388E-02 to     0.67877E-02 ref=     2.4035    
 checkperc> Increasing con cutoff atoms    97  102 from     0.14236E-02 to     0.15793E-02 ref=     1.3716    
 checkperc> Increasing con cutoff atoms    71   74 from     0.18279E-01 to     0.19366E-01 ref=     1.9983    
 checkperc> Increasing con cutoff atoms   130  131 from     0.26592E-02 to     0.28755E-02 ref=     1.2325    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1019 steps. Energy=    -383.7021936       time=       3.51
 Minus side of path:                     973 steps. Energy=    -381.3400231       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7021936  2.5693         -381.1328852 0.20714         -381.3400231  20.794  19.088   2.514  57.666
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    27   28 from     0.33137E-02 to     0.33588E-02 ref=    0.98225    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     911 steps. Energy=    -379.0342386       time=       2.11
 Minus side of path:                    1075 steps. Energy=    -382.1051302       time=       3.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0342386 0.17473E-02     -379.0324913  3.0726         -382.1051302  28.421  28.113   3.566  40.661
        Known (#2)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    50   54 from     0.19082E-01 to     0.19655E-01 ref=     2.4473    
 checkperc> Increasing con cutoff atoms    52   54 from     0.52790E-02 to     0.57598E-02 ref=     1.4560    
 checkperc> Increasing con cutoff atoms    54   63 from     0.80149E-01 to     0.86132E-01 ref=     2.5294    
 checkperc> Increasing con cutoff atoms    61   63 from     0.22086E-01 to     0.32396E-01 ref=     3.1061    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      3 missing connections, weight=     57180.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.14     6     6       33.18     4     4       20.03     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=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    184 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    209 steps, energy/image=     19106.14305     RMS=126.8630367     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   34.38     Attempts, images and iterations=     0    10   350
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 350 RMS= 0.2885 Dev= 1.05% S= 28.01 time= 4.62
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        185
 DNEB run yielded 1 true transition state(s) time=  13.88

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1040 steps. Energy=    -383.6739592       time=       2.81
 Minus side of path:                    1073 steps. Energy=    -380.6076621       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6739592  5.2619         -378.4120697  2.1956         -380.6076621  31.327  24.218   3.837  37.795
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms   119  121 from     0.37845E-01 to     0.37853E-01 ref=     2.6133    
 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=    26
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    144 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    169 steps, energy/image=    -367.5726549     RMS=.7613489773     images=   4
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   36.86     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0644 Dev= 2.79% S= 39.38 time= 5.58
 Following    2 images are candidates for TS:    7   11  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   9.13

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1251 steps. Energy=    -388.1940982       time=       4.01
 Minus side of path:                     991 steps. Energy=    -381.8417627       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1940982  6.3539         -381.8402155 0.15473E-02     -381.8417627  22.704  22.081   3.098  46.801
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 checkperc> Increasing con cutoff atoms    16   19 from     0.43473E-02 to     0.55228E-02 ref=     2.2647    
 checkperc> Increasing con cutoff atoms    18   21 from     0.17138E-01 to     0.24909E-01 ref=     4.4036    
 checkperc> Increasing con cutoff atoms    21   22 from     0.27715E-01 to     0.32635E-01 ref=     2.6996    
 checkperc> Increasing con cutoff atoms    21   23 from     0.25999E-01 to     0.36688E-01 ref=     4.7110    
 checkperc> Increasing con cutoff atoms    21   24 from     0.29462E-01 to     0.40708E-01 ref=     4.0344    
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1025 steps. Energy=    -381.8636974       time=       2.47
 Minus side of path:                     977 steps. Energy=    -380.3293306       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8636974  1.6480         -380.2157023 0.11363         -380.3293306  12.158  11.492   3.071  47.216
        *NEW* (Placed in 14)                                    Known (#6)
 checkperc> Increasing con cutoff atoms    71   74 from     0.19366E-01 to     0.19455E-01 ref=     1.9983    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   118
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     4 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -385.5843669     RMS=.2605450461     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   24.31     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.1393 Dev= 1.82% S= 21.85 time= 2.41
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.82

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     922 steps. Energy=    -390.6308555       time=       2.14
 Minus side of path:                     920 steps. Energy=    -392.2659170       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.6308555  2.7833         -387.8475756  4.4183         -392.2659170  21.376  18.953  14.044  10.325
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms     5    7 from     0.37307E-01 to     0.37336E-01 ref=     2.3755    
 checkperc> Increasing con cutoff atoms   134  145 from     0.11600E-01 to     0.11613E-01 ref=     2.3763    
 checkperc> Increasing con cutoff atoms     5    7 from     0.37336E-01 to     0.37581E-01 ref=     2.3755    
 checkperc> Increasing con cutoff atoms    14   22 from     0.21813E-01 to     0.25922E-01 ref=     4.8960    
 checkperc> Increasing con cutoff atoms    16   20 from     0.37606E-02 to     0.39266E-02 ref=     2.2379    
 checkperc> Increasing con cutoff atoms    17   18 from     0.30433E-02 to     0.33630E-02 ref=     2.3917    
 checkperc> Increasing con cutoff atoms    17   23 from     0.59518E-02 to     0.63630E-02 ref=     2.7039    
 checkperc> Increasing con cutoff atoms    17   24 from     0.65092E-02 to     0.65946E-02 ref=     2.3308    
 checkperc> Increasing con cutoff atoms    18   22 from     0.69013E-02 to     0.70360E-02 ref=     2.8455    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 16 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     22750.    
 decide> The unconnected minima in the chain and their distances are:
     9       26.78     5    14        3.68    13    12       14.64    15    16        5.97     1 
 

 tryconnect> Interpolation for minima 5_U and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    187 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    212 steps, energy/image=     371.3796590     RMS=21.46387432     images=   4
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   38.57     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 385 RMS= 0.8454 Dev= 2.47% S= 35.22 time= 5.24
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        178
 DNEB run yielded 1 true transition state(s) time=  14.14

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1394 steps. Energy=    -382.1830963       time=       5.76
 Minus side of path:                    1107 steps. Energy=    -381.9274249       time=       4.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1830963  3.6426         -378.5405030  3.3869         -381.9274249  38.264  30.883   2.386  60.770
        Known (#5)                                              *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 13_U and 14_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     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -378.0104844     RMS=.7556722926E-01 images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     13    14 dist=   5.303     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.5277 Dev= 3.37% S= 3.72 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.94

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1034 steps. Energy=    -381.8636974       time=       2.57
 Minus side of path:                     953 steps. Energy=    -381.8417627       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8636974 0.22010E-01     -381.8416876 0.75150E-04     -381.8417627   3.694   3.683   5.155  28.129
        Known (#14)                                             Known (#13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_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=   105
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -354.5646044     RMS=16.75206186     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     12    15 dist=   19.78     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.1349 Dev= 0.55% S= 15.14 time= 1.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.37

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     937 steps. Energy=    -390.7287060       time=       3.14
 Minus side of path:                     930 steps. Energy=    -387.6092650       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7287060  3.5226         -387.2061164 0.40315         -387.6092650   6.794   6.455   1.865  77.755
        Known (#4)                                              *NEW* (Placed in 18)
 checkperc> Increasing con cutoff atoms    54   56 from     0.70431E-01 to     0.78402E-01 ref=     2.5937    
 checkperc> Increasing con cutoff atoms    56   57 from     0.53752E-02 to     0.60817E-02 ref=     1.5242    
 checkperc> Increasing con cutoff atoms    94   97 from     0.13666E-01 to     0.13962E-01 ref=     3.6286    
 checkperc> Increasing con cutoff atoms    95   96 from     0.43812E-02 to     0.52878E-02 ref=     1.3704    
 checkperc> Increasing con cutoff atoms    96   97 from     0.50444E-02 to     0.67395E-02 ref=     1.3592    
 checkperc> Increasing con cutoff atoms    96  102 from     0.67877E-02 to     0.11339E-01 ref=     2.4035    
 checkperc> Increasing con cutoff atoms    96  104 from     0.11942E-01 to     0.13748E-01 ref=     2.7181    
 checkperc> Increasing con cutoff atoms    97   98 from     0.60271E-02 to     0.66796E-02 ref=     2.3886    
 checkperc> Increasing con cutoff atoms    97  100 from     0.20488E-02 to     0.20722E-02 ref=     1.3369    
 checkperc> Increasing con cutoff atoms    97  102 from     0.15793E-02 to     0.26322E-02 ref=     1.3716    
 checkperc> Increasing con cutoff atoms    98  100 from     0.15527E-01 to     0.20096E-01 ref=     3.5199    
 checkperc> Increasing con cutoff atoms    98  101 from     0.35357E-01 to     0.37982E-01 ref=     4.3951    
 checkperc> Increasing con cutoff atoms    99  100 from     0.40471E-02 to     0.43215E-02 ref=     1.3172    
 checkperc> Increasing con cutoff atoms    99  102 from     0.24393E-01 to     0.25577E-01 ref=     3.4426    
 checkperc> Increasing con cutoff atoms    99  103 from     0.31574E-01 to     0.35543E-01 ref=     4.4733    
 checkperc> Increasing con cutoff atoms    99  104 from     0.34147E-01 to     0.38214E-01 ref=     4.4122    
 checkperc> Increasing con cutoff atoms   100  102 from     0.18286E-01 to     0.22180E-01 ref=     2.3730    
 checkperc> Increasing con cutoff atoms   100  103 from     0.20601E-01 to     0.29562E-01 ref=     4.0060    
 checkperc> Increasing con cutoff atoms   100  104 from     0.23394E-01 to     0.30723E-01 ref=     3.5688    
 checkperc> Increasing con cutoff atoms   101  103 from     0.44267E-01 to     0.48983E-01 ref=     4.7041    
 checkperc> Increasing con cutoff atoms   135  136 from     0.91077E-02 to     0.91231E-02 ref=     1.5272    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 16_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=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     21 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     46 steps, energy/image=    -364.1110029     RMS=15.28110736     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      1    16 dist=   15.49     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.0792 Dev= 0.42% S= 6.01 time= 0.84
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.43

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     849 steps. Energy=    -391.8645413       time=       2.58
 Minus side of path:                     891 steps. Energy=    -392.2659170       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8645413 0.33217E-01     -391.8313243 0.43459         -392.2659170   6.197   5.971   7.140  20.308
        Known (#1)                                              Known (#16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 18 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     15492.    
 decide> The unconnected minima in the chain and their distances are:
     9       23.03    17    12       14.64     4     4        1.05    15 
 

 tryconnect> Interpolation for minima 9_F and 17_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=    66
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    182 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    207 steps, energy/image=    -339.4408037     RMS=1.716935578     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      9    17 dist=   29.87     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 280 RMS= 0.3482 Dev= 4.06% S= 28.95 time= 2.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        159
 DNEB run yielded 1 true transition state(s) time=  14.95

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     972 steps. Energy=    -383.7519300       time=       3.32
 Minus side of path:                     963 steps. Energy=    -382.7591011       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7519300  1.3297         -382.4222337 0.33687         -382.7591011  16.065  15.599   2.721  53.289
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    94   98 from     0.64494E-01 to     0.65702E-01 ref=     3.2699    
 checkperc> Increasing con cutoff atoms    95   97 from     0.47014E-02 to     0.57885E-02 ref=     2.1258    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 12_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=   105
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -380.6209057     RMS=2.021195566     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      4    12 dist=   20.12     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.1427 Dev= 0.98% S= 15.37 time= 1.78
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   7.01

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     932 steps. Energy=    -391.5117427       time=       2.86
 Minus side of path:                     910 steps. Energy=    -386.2091476       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5117427  5.4486         -386.0631065 0.14604         -386.2091476  11.624  11.140   2.847  50.936
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 checkperc> Increasing con cutoff atoms     5   10 from     0.28102E-01 to     0.28231E-01 ref=     2.3994    
 checkperc> Increasing con cutoff atoms    16   19 from     0.55228E-02 to     0.58579E-02 ref=     2.2647    
 checkperc> Increasing con cutoff atoms    17   19 from     0.55501E-02 to     0.61694E-02 ref=     2.1522    
 checkperc> Increasing con cutoff atoms    60   61 from     0.28608E-02 to     0.29821E-02 ref=     1.2353    
 checkperc> Increasing con cutoff atoms    71   74 from     0.19455E-01 to     0.19637E-01 ref=     1.9983    
 checkperc> Increasing con cutoff atoms   100  101 from     0.52776E-02 to     0.57893E-02 ref=    0.98472    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 15_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=   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=    -386.8186488     RMS=.1668409844E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      4    15 dist=   1.787     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0196 Dev= 0.34% S= 1.06 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.28

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     879 steps. Energy=    -390.7287060       time=       2.50
 Minus side of path:                     811 steps. Energy=    -390.6308555       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7287060 0.11205         -390.6166516 0.14204E-01     -390.6308555   1.053   1.050  40.841   3.550
        Known (#4)                                              Known (#15)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 22 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     21744.    
 decide> The unconnected minima in the chain and their distances are:
     2       14.09    11    10       25.61     6    12        5.75    21    21       12.34     4 
 

 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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -359.0046139     RMS=10.42473592     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   19.85     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.0607 Dev= 0.30% S= 14.18 time= 1.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.78
 isnewts> transition state is the same as number        4 energy=     -379.0324913458
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1040 steps. Energy=    -382.1051302       time=       2.70
 Minus side of path:                     856 steps. Energy=    -379.0342386       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1051302  3.0726         -379.0324913 0.17473E-02     -379.0342386  28.412  28.105   3.604  40.233
        Known (#9)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 6_U and 10_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=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    212 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    237 steps, energy/image=     7664.057872     RMS=41.07026822     images=   4
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      6    10 dist=   37.05     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 385 RMS= 0.1235 Dev= 4.50% S= 32.43 time= 5.58
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         90
 Converged to TS (number of iterations):        132
 DNEB run yielded 2 true transition state(s) time=  19.32

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     956 steps. Energy=    -380.3293306       time=       3.40
 Minus side of path:                    1243 steps. Energy=    -387.0586613       time=       5.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3293306 0.30568         -380.0236503  7.0350         -387.0586613  27.445  21.835   1.828  79.320
        Known (#6)                                              *NEW* (Placed in 23)
 checkperc> Increasing con cutoff atoms   130  131 from     0.28755E-02 to     0.34920E-02 ref=     1.2325    
 checkperc> Increasing con cutoff atoms   132  133 from     0.45404E-02 to     0.46385E-02 ref=    0.97906    
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     977 steps. Energy=    -382.2879899       time=       3.23
 Minus side of path:                    1009 steps. Energy=    -382.8715388       time=       3.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.2879899 0.41914         -381.8688546  1.0027         -382.8715388  16.249  14.694   2.793  51.921
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 checkperc> Increasing con cutoff atoms    93   95 from     0.77300E-01 to     0.82319E-01 ref=     2.5954    
 checkperc> Increasing con cutoff atoms    94   95 from     0.74334E-02 to     0.77354E-02 ref=     1.5266    
 checkperc> Increasing con cutoff atoms    95   97 from     0.57885E-02 to     0.60056E-02 ref=     2.1258    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U 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=   141
 intlbfgs> Freezing    130 atoms
 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=    -383.5946659     RMS=.3730849985     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     12    21 dist=   7.216     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2666 Dev= 2.34% S= 5.99 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.94
 isnewts> transition state is the same as number       11 energy=     -387.2061163732
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     931 steps. Energy=    -390.7287060       time=       2.91
 Minus side of path:                     914 steps. Energy=    -387.6092650       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7287060  3.5226         -387.2061164 0.40315         -387.6092650   6.794   6.455   1.866  77.723
        Known (#4)                                              Known (#18)
 Alternative path found between members of the S set.

 tryconnect> Interpolation for minima 4_S 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=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -380.5720262     RMS=4.804191871     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima      4    21 dist=   18.36     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.0628 Dev= 0.36% S= 12.48 time= 1.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.36

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     913 steps. Energy=    -390.7287060       time=       3.48
 Minus side of path:                     920 steps. Energy=    -391.0706393       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.7287060 0.46610         -390.2626082 0.80803         -391.0706393   7.268   6.987   4.432  32.717
        Known (#4)                                              *NEW* (Placed in 26)
 checkperc> Increasing con cutoff atoms     5    7 from     0.37581E-01 to     0.38320E-01 ref=     2.3755    
 checkperc> Increasing con cutoff atoms     5   10 from     0.28231E-01 to     0.28438E-01 ref=     2.3994    
 checkperc> Increasing con cutoff atoms    11   14 from     0.27569E-01 to     0.30199E-01 ref=     2.4563    
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 26 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     19542.    
 decide> The unconnected minima in the chain and their distances are:
     2       14.47    25    25       24.76     6    12        5.75    21    21        9.58    26 
 

 tryconnect> Interpolation for minima 2_F and 25_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=   107
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -310.9830202     RMS=18.43158047     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima      2    25 dist=   20.34     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.098661666    
 Double-ended search iterations= 210 RMS= 0.0952 Dev= 1.30% S= 15.32 time= 1.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   7.15

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                    1084 steps. Energy=    -380.5208304       time=       3.93
 Minus side of path:                    1023 steps. Energy=    -383.6739592       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.5208304  1.9917         -378.5291293  5.1448         -383.6739592  30.877  23.532   3.982  36.410
        *NEW* (Placed in 27)                                    Known (#10)
 checkperc> Increasing con cutoff atoms    18   23 from     0.15056E-02 to     0.15163E-02 ref=     1.3860    
 checkperc> Increasing con cutoff atoms    18   24 from     0.35405E-02 to     0.36172E-02 ref=     2.4263    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 6_U and 25_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=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    248 fraction=    0.990000 images=     4 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    273 steps, energy/image=     3974.952181     RMS=1157.620020     images=   4
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     25
 intlbfgs> DNEB for minima      6    25 dist=   39.75     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 385 RMS= 0.1862 Dev= 2.61% S= 28.70 time= 5.49
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  12.99

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     956 steps. Energy=    -385.8208041       time=       2.51
 Minus side of path:                    1089 steps. Energy=    -387.0586613       time=       2.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8208041 0.11269E-01     -385.8095351  1.2491         -387.0586613  14.805  14.511   1.926  75.300
        *NEW* (Placed in 28)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U and 21_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=   141
 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=    -383.3998053     RMS=.3809996964     images=  15
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     12    21 dist=   7.988     Attempts, images and iterations=     1    18   630
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 630 RMS= 0.1046 Dev= 4.79% S= 8.69 time= 15.59
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   7.29
 isnewts> transition state is the same as number       11 energy=     -387.2061163733
 tryconnect> Will not repeat search for TS      1 same as TS     11

 tryconnect> Interpolation for minima 21_U and 26_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=   127
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -383.7410674     RMS=.5003880594     images=   3
 intlbfgs> First  minimum number     21
 intlbfgs> Second minimum number     26
 intlbfgs> DNEB for minima     21    26 dist=   11.10     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.0562 Dev= 0.19% S= 9.61 time= 0.47
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     901 steps. Energy=    -391.0706393       time=       2.15
 Minus side of path:                     921 steps. Energy=    -391.5117427       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0706393 0.10041         -390.9702322 0.54151         -391.5117427   9.859   9.576   5.030  28.828
        Known (#26)                                             Known (#21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 28 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      3 missing connections, weight=     11205.    
 decide> The unconnected minima in the chain and their distances are:
     2       13.03    27    10       20.09    28    12        9.30    22 
 

 tryconnect> Interpolation for minima 2_F and 27_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=   100
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     49 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     74 steps, energy/image=    -363.4581985     RMS=8.018648112     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     27
 intlbfgs> DNEB for minima      2    27 dist=   18.81     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.0546 Dev= 0.77% S= 13.13 time= 1.15
 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=  28.70

 tryconnect> Interpolation for minima 10_U and 28_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=    91
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    132 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    157 steps, energy/image=    -320.0153119     RMS=4.808063037     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima     10    28 dist=   29.14     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0927 Dev= 3.54% S= 27.81 time= 3.05
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=   9.30

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                    1440 steps. Energy=    -385.8208041       time=       8.45
 Minus side of path:                    1092 steps. Energy=    -387.0586613       time=       4.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8208041  1.1671         -384.6537216  2.4049         -387.0586613  18.546  14.509   1.920  75.527
        Known (#28)                                             Known (#23)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U 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=   121
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -380.6518948     RMS=3.877320160     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     12    22 dist=   15.55     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1442 Dev= 0.44% S= 9.44 time= 0.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.40

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     914 steps. Energy=    -391.5117427       time=       2.40
 Minus side of path:                     894 steps. Energy=    -388.2629044       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5117427  6.5202         -384.9915184  3.2714         -388.2629044   9.830   6.682   9.422  15.389
        Known (#21)                                             *NEW* (Placed in 29)
 checkperc> Increasing con cutoff atoms    18   21 from     0.24909E-01 to     0.24955E-01 ref=     4.4036    
 Unconnected minimum 29 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 29 minima and 25 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      4 missing connections, weight=     13051.    
 decide> The unconnected minima in the chain and their distances are:
     2       13.03    27    10        1.07    19    19       20.40    28    12        3.45    29 
 

 tryconnect> Interpolation for minima 2_F and 27_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=   100
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -372.5841452     RMS=3.208669988     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     27
 intlbfgs> DNEB for minima      2    27 dist=   21.43     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 805 RMS= 0.0055 Dev= 4.95% S= 15.68 time= 24.63
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.37
 isnewts> transition state is the same as number        4 energy=     -379.0324913457
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> Interpolation for minima 10_U and 19_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=    -379.8319145     RMS=.4926801059E-01 images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     10    19 dist=   7.740     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 0.8937 Dev= 36.37% S= 1.24 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   2.93

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     928 steps. Energy=    -383.7519300       time=       2.53
 Minus side of path:                     831 steps. Energy=    -383.6739592       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7519300 0.83545E-01     -383.6683850 0.55742E-02     -383.6739592   1.076   1.073   4.705  30.816
        Known (#19)                                             Known (#10)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 19_U and 28_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=    90
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    203 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    228 steps, energy/image=    -215.2262963     RMS=21.62188399     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima     19    28 dist=   24.43     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.4898 Dev= 1.70% S= 27.16 time= 2.29
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   8.55

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     992 steps. Energy=    -383.6739592       time=       3.03
 Minus side of path:                     939 steps. Energy=    -381.8277259       time=       3.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.6739592  1.9426         -381.7313802 0.96346E-01     -381.8277259   9.838   8.952   4.418  32.818
        Known (#10)                                             *NEW* (Placed in 30)
 checkperc> Increasing con cutoff atoms    94   96 from     0.30147E-01 to     0.31947E-01 ref=     2.6039    
 checkperc> Increasing con cutoff atoms    94   99 from     0.38654E-01 to     0.41212E-01 ref=     2.5460    
 checkperc> Increasing con cutoff atoms    94  100 from     0.27856E-01 to     0.28517E-01 ref=     3.6199    
 checkperc> Increasing con cutoff atoms    97  101 from     0.13200E-01 to     0.13750E-01 ref=     2.0813    
 checkperc> Increasing con cutoff atoms   109  110 from     0.98562E-02 to     0.10070E-01 ref=     1.5506    
 checkperc> Increasing con cutoff atoms   132  144 from     0.12880     to     0.14064     ref=     2.8758    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 12_U and 29_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=   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=    -384.3061719     RMS=.1363217396     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     29
 intlbfgs> DNEB for minima     12    29 dist=   3.895     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0566 Dev= 0.07% S= 3.46 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.03

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     829 steps. Energy=    -388.1940982       time=       1.79
 Minus side of path:                     862 steps. Energy=    -388.2629044       time=       2.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1940982 0.40731E-02     -388.1900252 0.72879E-01     -388.2629044   3.562   3.454   2.277  63.668
        Known (#12)                                             Known (#29)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 30 minima and 28 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     12820.    
 decide> The unconnected minima in the chain and their distances are:
     2       16.80    10    30       20.02    28 
 

 tryconnect> Interpolation for minima 2_F and 10_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=    78
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    138 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    163 steps, energy/image=    -365.6552003     RMS=1.286995404     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   19.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.0894 Dev= 1.02% S= 17.50 time= 1.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.31

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1430 steps. Energy=    -382.1051302       time=       6.61
 Minus side of path:                    1032 steps. Energy=    -383.7519300       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1051302  4.0908         -378.0143394  5.7376         -383.7519300  40.830  27.486   3.537  40.999
        Known (#9)                                              Known (#19)
 Unconnected minimum 19 found its way to F set.

 tryconnect> Interpolation for minima 28_S and 30_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=    82
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    166 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    191 steps, energy/image=    -370.7294906     RMS=1.037419704     images=   3
 intlbfgs> First  minimum number     28
 intlbfgs> Second minimum number     30
 intlbfgs> DNEB for minima     28    30 dist=   25.01     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.1186 Dev= 1.21% S= 25.40 time= 2.26
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   7.62

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                    1130 steps. Energy=    -387.9959411       time=       3.69
 Minus side of path:                     928 steps. Energy=    -383.7960071       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9959411  4.4939         -383.5020489 0.29396         -383.7960071  28.867  27.369   4.550  31.866
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 checkperc> Increasing con cutoff atoms    94  105 from     0.54442E-01 to     0.70709E-01 ref=     2.5144    
 checkperc> Increasing con cutoff atoms   131  134 from     0.63963E-01 to     0.65423E-01 ref=     2.7969    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 32 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     6365.2    
 decide> The unconnected minima in the chain and their distances are:
    10       11.56    32    32       16.83    28 
 

 tryconnect> Interpolation for minima 10_F and 32_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=   132
 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=    -373.2951934     RMS=5.786501430     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     32
 intlbfgs> DNEB for minima     10    32 dist=   17.65     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.0364 Dev= 0.29% S= 11.66 time= 1.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.00

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     926 steps. Energy=    -383.7519300       time=       2.07
 Minus side of path:                     932 steps. Energy=    -383.7960071       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7519300 0.17138         -383.5805548 0.21545         -383.7960071  11.917  11.649  11.917  12.167
        Known (#19)                                             Known (#32)
 Unconnected minimum 32 found its way to F set.

 tryconnect> Interpolation for minima 28_S and 32_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=   108
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    119 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    144 steps, energy/image=    -354.8514930     RMS=1.908695499     images=   3
 intlbfgs> First  minimum number     28
 intlbfgs> Second minimum number     32
 intlbfgs> DNEB for minima     28    32 dist=   23.86     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.4402 Dev= 2.30% S= 23.63 time= 2.27
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        137
 DNEB run yielded 1 true transition state(s) time=   9.32
 isnewts> transition state is the same as number       30 energy=     -383.5020489397
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1116 steps. Energy=    -387.9959411       time=       2.82
 Minus side of path:                     942 steps. Energy=    -383.7960071       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9959411  4.4939         -383.5020489 0.29396         -383.7960071  28.866  27.367   4.534  31.980
        Known (#31)                                             Known (#32)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 32 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     8726.6    
 decide> The unconnected minima in the chain and their distances are:
    20        4.28    24    25       20.47    28 
 

 tryconnect> Interpolation for minima 20_F and 24_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=    -378.3161763     RMS=.1008432479     images=   3
 intlbfgs> First  minimum number     20
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     20    24 dist=   5.232     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0736 Dev= 0.19% S= 4.33 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.01

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     913 steps. Energy=    -382.7591011       time=       1.99
 Minus side of path:                     954 steps. Energy=    -382.2879899       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7591011 0.65748         -382.1016227 0.18637         -382.2879899  10.397   4.281   5.528  26.228
        Known (#20)                                             Known (#24)
 Unconnected minimum 24 found its way to F set.

 tryconnect> Interpolation for minima 25_F and 28_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=    94
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    150 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    175 steps, energy/image=     2615.073097     RMS=96.26560404     images=   3
 intlbfgs> First  minimum number     25
 intlbfgs> Second minimum number     28
 intlbfgs> DNEB for minima     25    28 dist=   28.38     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 280 RMS= 0.4554 Dev= 1.81% S= 26.66 time= 2.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        137
 DNEB run yielded 1 true transition state(s) time=   9.56

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     955 steps. Energy=    -383.7960071       time=       2.21
 Minus side of path:                     958 steps. Energy=    -383.6739592       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.7960071 0.30421         -383.4917982 0.18216         -383.6739592  12.019  11.558  11.802  12.286
        Known (#32)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 32 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     9634.8    
 decide> The unconnected minima in the chain and their distances are:
    32       16.83    28 
 

 tryconnect> Interpolation for minima 28_S and 32_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=   108
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    110 fraction=    0.990000 images=    15 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    135 steps, energy/image=    -369.9081243     RMS=4.331602556     images=  15
 intlbfgs> First  minimum number     28
 intlbfgs> Second minimum number     32
 intlbfgs> DNEB for minima     28    32 dist=   28.98     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0601 Dev= 4.61% S= 36.90 time= 24.30
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   6.85
 isnewts> transition state is the same as number       24 energy=     -384.6537216416
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1421 steps. Energy=    -385.8208041       time=       4.44
 Minus side of path:                    1077 steps. Energy=    -387.0586613       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8208041  1.1671         -384.6537216  2.4049         -387.0586613  18.546  14.509   1.919  75.562
        Known (#28)                                             Known (#23)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 32 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     12901.    
 decide> The unconnected minima in the chain and their distances are:
    31       23.39    23 
 

 tryconnect> Interpolation for minima 23_S and 31_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=    70
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    150 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    175 steps, energy/image=    -346.1720504     RMS=1.985293106     images=   3
 intlbfgs> First  minimum number     23
 intlbfgs> Second minimum number     31
 intlbfgs> DNEB for minima     23    31 dist=   33.05     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 315 RMS= 0.1601 Dev= 1.44% S= 29.37 time= 3.69
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   6.93

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     924 steps. Energy=    -387.4431901       time=       2.02
 Minus side of path:                     903 steps. Energy=    -387.4188897       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4431901 0.56100E-01     -387.3870900 0.31800E-01     -387.4188897   2.036   2.029   4.060  35.718
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 checkperc> Increasing con cutoff atoms   116  130 from     0.99179E-01 to     0.10469     ref=     2.5363    
 checkperc> Increasing con cutoff atoms   131  132 from     0.17630E-01 to     0.22554E-01 ref=     2.2416    
 checkperc> Increasing con cutoff atoms   131  132 from     0.22554E-01 to     0.23257E-01 ref=     2.2416    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 34 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     9333.1    
 decide> The unconnected minima in the chain and their distances are:
    31       19.64    33    33       11.91    28 
 

 tryconnect> Interpolation for minima 31_F and 33_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=    76
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=   131
 intlbfgs> switch on true potential at step    395 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    420 steps, energy/image=    -353.2690536     RMS=2.023780663     images=   3
 intlbfgs> First  minimum number     31
 intlbfgs> Second minimum number     33
 intlbfgs> DNEB for minima     31    33 dist=   27.50     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 3.0772 Dev= 2.81% S= 28.40 time= 2.91
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   7.70

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                    1137 steps. Energy=    -391.0075951       time=       2.91
 Minus side of path:                    1254 steps. Energy=    -388.4266296       time=       3.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0075951  6.1446         -384.8629461  3.5637         -388.4266296  36.487  26.789   3.377  42.932
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 checkperc> Increasing con cutoff atoms    18   23 from     0.15163E-02 to     0.15890E-02 ref=     1.3860    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 28_S and 33_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=    99
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -378.7814688     RMS=3.510874367     images=   3
 intlbfgs> First  minimum number     28
 intlbfgs> Second minimum number     33
 intlbfgs> DNEB for minima     28    33 dist=   17.75     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.1897 Dev= 1.10% S= 12.00 time= 1.14
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   5.80
 isnewts> transition state is the same as number       22 energy=     -385.8095350858
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 38 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1090 steps. Energy=    -387.0586613       time=       2.70
 Minus side of path:                     937 steps. Energy=    -385.8208041       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.0586613  1.2491         -385.8095351 0.11269E-01     -385.8208041  14.805  14.511   1.925  75.306
        Known (#23)                                             Known (#28)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 36 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     10289.    
 decide> The unconnected minima in the chain and their distances are:
    31       20.25    34    34       12.41    23 
 

 tryconnect> Interpolation for minima 31_F and 34_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=    76
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    114 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    139 steps, energy/image=     2762.724747     RMS=1192.419599     images=   3
 intlbfgs> First  minimum number     31
 intlbfgs> Second minimum number     34
 intlbfgs> DNEB for minima     31    34 dist=   31.87     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 315 RMS= 0.1218 Dev= 1.30% S= 24.72 time= 3.68
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   5.81

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     998 steps. Energy=    -385.8680323       time=       2.30
 Minus side of path:                    1072 steps. Energy=    -387.9959411       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8680323  1.3029         -384.5651178  3.4308         -387.9959411  24.298  11.992   9.639  15.043
        *NEW* (Placed in 37)                                    Known (#31)
 Unconnected minimum 37 found its way to F set.

 tryconnect> Interpolation for minima 23_S and 34_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=   109
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -375.6959715     RMS=3.481364318     images=   3
 intlbfgs> First  minimum number     23
 intlbfgs> Second minimum number     34
 intlbfgs> DNEB for minima     23    34 dist=   18.06     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.0666 Dev= 0.52% S= 12.49 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.74

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     948 steps. Energy=    -387.4188897       time=       2.12
 Minus side of path:                    1012 steps. Energy=    -387.0586613       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4188897 0.98416         -386.4347252 0.62394         -387.0586613  13.672  12.415   3.783  38.331
        Known (#34)                                             Known (#23)
 Unconnected minimum 34 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 37 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     1983.7    
 decide> The unconnected minima in the chain and their distances are:
    37       12.55    33 
 

 tryconnect> Interpolation for minima 33_S and 37_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=   103
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     43 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     68 steps, energy/image=    -375.8776419     RMS=4.930433016     images=   3
 intlbfgs> First  minimum number     33
 intlbfgs> Second minimum number     37
 intlbfgs> DNEB for minima     33    37 dist=   19.36     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.0653 Dev= 0.55% S= 12.71 time= 1.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   6.29

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                    1107 steps. Energy=    -386.4842050       time=       2.76
 Minus side of path:                     920 steps. Energy=    -385.8680323       time=       2.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4842050 0.63234         -385.8518685 0.16164E-01     -385.8680323  13.791  10.047   3.051  47.520
        *NEW* (Placed in 38)                                    Known (#37)
 Unconnected minimum 38 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 38 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     170.51    
 decide> The unconnected minima in the chain and their distances are:
    38        5.54    33 
 

 tryconnect> Interpolation for minima 33_S and 38_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   135
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     26 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     51 steps, energy/image=    -375.8060807     RMS=9.943009632     images=   3
 intlbfgs> First  minimum number     33
 intlbfgs> Second minimum number     38
 intlbfgs> DNEB for minima     33    38 dist=   16.04     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 0.5609 Dev= 2.33% S= 5.63 time= 0.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     944 steps. Energy=    -386.4842050       time=       2.09
 Minus side of path:                     935 steps. Energy=    -387.4431901       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4842050 0.33284E-01     -386.4509210 0.99227         -387.4431901   5.871   5.540   8.392  17.279
        Known (#38)                                             Known (#33)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -391.8645413 0.33217E-01    -391.8313243 0.43459        -392.2659170   6.197   5.971   7.140  20.308
   8     -392.2659170  4.4183        -387.8475756  2.7833        -390.6308555  21.376  18.953  14.044  10.325
  15     -390.6308555 0.14204E-01    -390.6166516 0.11205        -390.7287060   1.053   1.050  40.841   3.550
  20     -390.7287060 0.46610        -390.2626082 0.80803        -391.0706393   7.268   6.987   4.432  32.717
  23     -391.0706393 0.10041        -390.9702322 0.54151        -391.5117427   9.859   9.576   5.030  28.828
  25     -391.5117427  6.5202        -384.9915184  3.2714        -388.2629044   9.830   6.682   9.422  15.389
  28     -388.2629044 0.72879E-01    -388.1900252 0.40731E-02    -388.1940982   3.562   3.454   2.277  63.668
   6     -388.1940982  6.3539        -381.8402155 0.15473E-02    -381.8417627  22.704  22.081   3.098  46.801
  10     -381.8417627 0.75151E-04    -381.8416876 0.22010E-01    -381.8636974   3.694   3.683   5.155  28.129
   7     -381.8636974  1.6480        -380.2157023 0.11363        -380.3293306  12.158  11.492   3.071  47.216
  17     -380.3293306 0.30568        -380.0236503  7.0350        -387.0586613  27.445  21.835   1.828  79.320
  40     -387.0586613 0.62394        -386.4347252 0.98416        -387.4188897  13.672  12.415   3.783  38.331
  36     -387.4188897 0.31800E-01    -387.3870900 0.56100E-01    -387.4431901   2.036   2.029   4.060  35.718
  42     -387.4431901 0.99227        -386.4509210 0.33284E-01    -386.4842050   5.871   5.540   8.392  17.279
  41     -386.4842050 0.63234        -385.8518685 0.16164E-01    -385.8680323  13.791  10.047   3.051  47.520
  39     -385.8680323  1.3029        -384.5651178  3.4308        -387.9959411  24.298  11.992   9.639  15.043
  30     -387.9959411  4.4939        -383.5020489 0.29396        -383.7960071  28.867  27.369   4.550  31.866
  34     -383.7960071 0.30421        -383.4917982 0.18216        -383.6739592  12.019  11.558  11.802  12.286
  26     -383.6739592 0.55742E-02    -383.6683850 0.83545E-01    -383.7519300   1.076   1.073   4.705  30.816
  29     -383.7519300  5.7376        -378.0143394  4.0908        -382.1051302  40.830  27.486   3.537  40.999
   4     -382.1051302  3.0726        -379.0324913 0.17473E-02    -379.0342386  28.421  28.113   3.566  40.661

 Number of TS in the path       =     21
 Number of cycles               =     17

 Elapsed time=                               758.84
 OPTIM> # of energy calls=                         80 time=           0.11 %=  0.0
 OPTIM> # of energy+gradient calls=            251197 time=         323.33 %= 42.6
 OPTIM> # of energy+gradient+Hessian calls=      3531 time=          15.84 %=  2.1
