
 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 10:31:48 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=    -383.6532076     RMS force=    0.9348643695E-06
 OPTIM> Final energy  =    -403.5431088     RMS force=    0.8746046231E-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      40.43058305    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     66083.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.39     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=     7
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    407 fraction=    0.990000 images=     5 time=       0.4
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    432 steps, energy/image=    -331.2703307     RMS=2.018216583     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   46.87     Attempts, images and iterations=     0    14   490
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 490 RMS= 0.0956 Dev= 3.50% S= 48.77 time= 10.21
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):        140
 DNEB run yielded 1 true transition state(s) time=  12.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1073 steps. Energy=    -403.5431088       time=       4.17
 Minus side of path:                     898 steps. Energy=    -397.3729873       time=       2.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.5431088  7.9063         -395.6368232  1.7362         -397.3729873  36.085  33.702   2.114  68.579
        Known (#2)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms     9   11 from     0.28872E-02 to     0.30695E-02 ref=     1.3335    
 checkperc> Increasing con cutoff atoms    14   25 from     0.39700E-01 to     0.43254E-01 ref=     2.5144    
 checkperc> Increasing con cutoff atoms    15   21 from     0.11839E-01 to     0.13090E-01 ref=     3.1133    
 checkperc> Increasing con cutoff atoms    17   20 from     0.16203E-02 to     0.19644E-02 ref=     1.3375    
 checkperc> Increasing con cutoff atoms    17   24 from     0.41326E-02 to     0.42626E-02 ref=     2.3316    
 checkperc> Increasing con cutoff atoms    38   50 from     0.57010E-02 to     0.75245E-02 ref=     1.5259    
 checkperc> Increasing con cutoff atoms    38   52 from     0.43873E-01 to     0.64502E-01 ref=     2.4056    
 checkperc> Increasing con cutoff atoms    38   53 from     0.77368E-01 to     0.90518E-01 ref=     2.4963    
 checkperc> Increasing con cutoff atoms    38   54 from     0.55897E-01 to     0.73644E-01 ref=     3.7682    
 checkperc> Increasing con cutoff atoms    50   52 from     0.27383E-02 to     0.41609E-02 ref=     1.3342    
 checkperc> Increasing con cutoff atoms    51   52 from     0.20382E-01 to     0.20720E-01 ref=     2.2497    
 checkperc> Increasing con cutoff atoms    51   54 from     0.62423E-01 to     0.65790E-01 ref=     2.7988    
 checkperc> Increasing con cutoff atoms    95   99 from     0.41683E-02 to     0.46621E-02 ref=     1.3803    
 checkperc> Increasing con cutoff atoms   105  108 from     0.21373E-01 to     0.24323E-01 ref=     2.0042    
 checkperc> Increasing con cutoff atoms   106  107 from     0.24140E-01 to     0.24168E-01 ref=     2.2467    
 checkperc> Increasing con cutoff atoms   119  121 from     0.39606E-01 to     0.42308E-01 ref=     2.6176    
 checkperc> Increasing con cutoff atoms   119  122 from     0.19425E-01 to     0.20512E-01 ref=     3.6332    
 checkperc> Increasing con cutoff atoms   122  124 from     0.54539E-02 to     0.62521E-02 ref=     2.1498    
 checkperc> Increasing con cutoff atoms   130  131 from     0.30364E-02 to     0.48484E-02 ref=     1.2328    
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     19408.    
 decide> The unconnected minima in the chain and their distances are:
     3       26.85     1 
 

 tryconnect> Interpolation for minima 1_S and 3_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    33
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    155 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    180 steps, energy/image=    -372.0092765     RMS=1.376778766     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   30.79     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.2142 Dev= 3.48% S= 31.46 time= 4.15
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   9.22

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1019 steps. Energy=    -394.8263176       time=       3.69
 Minus side of path:                    1070 steps. Energy=    -396.3870891       time=       3.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8263176 0.48303         -394.3432917  2.0438         -396.3870891  29.312  27.116   3.513  41.276
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 checkperc> Increasing con cutoff atoms   105  108 from     0.24323E-01 to     0.24407E-01 ref=     2.0042    
 checkperc> Increasing con cutoff atoms   106  107 from     0.24168E-01 to     0.24272E-01 ref=     2.2467    
 checkperc> Increasing con cutoff atoms    13   25 from     0.47244E-02 to     0.55749E-02 ref=     1.5257    
 checkperc> Increasing con cutoff atoms    34   37 from     0.12443E-01 to     0.13254E-01 ref=     1.9980    
 checkperc> Increasing con cutoff atoms    38   50 from     0.75245E-02 to     0.86006E-02 ref=     1.5259    
 checkperc> Increasing con cutoff atoms    38   52 from     0.64502E-01 to     0.74375E-01 ref=     2.4056    
 checkperc> Increasing con cutoff atoms    38   53 from     0.90518E-01 to     0.10871     ref=     2.4963    
 checkperc> Increasing con cutoff atoms    38   54 from     0.73644E-01 to     0.83305E-01 ref=     3.7682    
 checkperc> Increasing con cutoff atoms    51   52 from     0.20720E-01 to     0.23983E-01 ref=     2.2497    
 checkperc> Increasing con cutoff atoms   105  108 from     0.24407E-01 to     0.24464E-01 ref=     2.0042    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2070.1    
 decide> The unconnected minima in the chain and their distances are:
     3        9.46     5     4       10.67     1 
 

 tryconnect> Interpolation for minima 3_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   129
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -390.2702008     RMS=1.508319121     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   12.33     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 5.5927 Dev= 1.35% S= 11.23 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   6.18

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     912 steps. Energy=    -397.3729873       time=       2.64
 Minus side of path:                     872 steps. Energy=    -396.3870891       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.3729873  1.0260         -396.3469929 0.40096E-01     -396.3870891   9.785   9.463   6.372  22.755
        Known (#3)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 4_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=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     67 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     92 steps, energy/image=    -376.0451803     RMS=.9769289187     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   15.04     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 4.0919 Dev= 2.17% S= 11.47 time= 0.78
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):        159
 DNEB run yielded 1 true transition state(s) time=  15.87

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     942 steps. Energy=    -394.9197839       time=       3.19
 Minus side of path:                     964 steps. Energy=    -394.7990352       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839 0.12423         -394.7955497 0.34855E-02     -394.7990352   3.934   3.902   2.620  55.338
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms   106  107 from     0.24272E-01 to     0.24744E-01 ref=     2.2467    
 checkperc> Increasing con cutoff atoms   127  129 from     0.17449E-02 to     0.18066E-02 ref=     1.3855    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     444.07    
 decide> The unconnected minima in the chain and their distances are:
     4        6.06     6     7        6.04     1 
 

 tryconnect> Interpolation for minima 4_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=   140
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -390.8562018     RMS=.3707965115E-01 images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      4     6 dist=   7.955     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0336 Dev= 0.47% S= 6.07 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.58

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     935 steps. Energy=    -394.9197839       time=       3.05
 Minus side of path:                     882 steps. Energy=    -394.8263176       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839 0.14058         -394.7792057 0.47112E-01     -394.8263176   6.185   6.057   2.381  60.893
        Known (#6)                                              Known (#4)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 7_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     28 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     53 steps, energy/image=    -380.1939411     RMS=1.461058656     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   7.106     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.9244 Dev= 4.45% S= 6.64 time= 0.20
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.16
 isnewts> transition state is the same as number        4 energy=     -394.7955497012
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     960 steps. Energy=    -394.9197839       time=       3.14
 Minus side of path:                     973 steps. Energy=    -394.7990352       time=       3.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839 0.12423         -394.7955497 0.34855E-02     -394.7990352   3.934   3.902   2.621  55.332
        Known (#6)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     296.54    
 decide> The unconnected minima in the chain and their distances are:
     6        6.66     1 
 

 tryconnect> Interpolation for minima 1_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   138
 intlbfgs> Freezing    130 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -378.7883101     RMS=1.873271427     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   8.334     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.7599 Dev= 3.15% S= 7.18 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   5.13

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     965 steps. Energy=    -394.9197839       time=       2.41
 Minus side of path:                     919 steps. Energy=    -383.6532076       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839  11.609         -383.3103390 0.34287         -383.6532076   7.083   6.662   4.561  31.788
        Known (#6)                                              Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -383.6532076 0.34287        -383.3103390  11.609        -394.9197839   7.083   6.662   4.561  31.788
   5     -394.9197839 0.14058        -394.7792057 0.47112E-01    -394.8263176   6.185   6.057   2.381  60.893
   2     -394.8263176 0.48303        -394.3432917  2.0438        -396.3870891  29.312  27.116   3.513  41.276
   3     -396.3870891 0.40096E-01    -396.3469929  1.0260        -397.3729873   9.785   9.463   6.372  22.755
   1     -397.3729873  1.7362        -395.6368232  7.9063        -403.5431088  36.085  33.702   2.114  68.579

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

 Elapsed time=                               121.56
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             32498 time=          46.19 %= 38.0
 OPTIM> # of energy+gradient+Hessian calls=       594 time=           3.12 %=  2.6
