
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Constraint potential parameters read from file congeom.dat
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp33.ch.
                 Created on  5/28/12 at 10:37:21 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=    -380.0677513     RMS force=    0.9921181688E-06
 OPTIM> Final energy  =    -385.0052262     RMS force=    0.9812633651E-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      35.20527060    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     40839.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.40     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=    21
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    155 fraction=    0.990000 images=     3 time=       0.3
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    180 steps, energy/image=    -365.5070864     RMS=.8513365238     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   36.87     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0570 Dev= 2.90% S= 39.70 time= 5.88
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):        212
 DNEB run yielded 2 true transition state(s) time=  26.67

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     965 steps. Energy=    -380.0677513       time=       2.39
 Minus side of path:                    1759 steps. Energy=    -391.7571917       time=       7.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0677513 0.91644E-02     -380.0585869  11.699         -391.7571917  41.277  40.714   2.759  52.553
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    27   29 from     0.33634E-02 to     0.36267E-02 ref=     1.4536    
 checkperc> Increasing con cutoff atoms    29   36 from     0.34262E-01 to     0.34448E-01 ref=     2.4537    
 checkperc> Increasing con cutoff atoms    29   38 from     0.28009E-01 to     0.37142E-01 ref=     3.8219    
 checkperc> Increasing con cutoff atoms    36   38 from     0.34052E-02 to     0.47241E-02 ref=     1.4561    
 checkperc> Increasing con cutoff atoms    38   39 from     0.39406E-02 to     0.51152E-02 ref=     1.5326    
 checkperc> Increasing con cutoff atoms    39   40 from     0.23076E-02 to     0.27055E-02 ref=     1.5253    
 checkperc> Increasing con cutoff atoms    39   42 from     0.76667E-02 to     0.88167E-02 ref=     3.6267    
 checkperc> Increasing con cutoff atoms    40   45 from     0.16331E-02 to     0.24569E-02 ref=     2.1596    
 checkperc> Increasing con cutoff atoms   121  124 from     0.60668E-02 to     0.61855E-02 ref=     2.2639    
 checkperc> Increasing con cutoff atoms   132  134 from     0.45273E-02 to     0.46159E-02 ref=     1.4567    
 checkperc> Increasing con cutoff atoms   133  134 from     0.17665E-01 to     0.17902E-01 ref=     2.1134    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     947 steps. Energy=    -385.0052262       time=       2.55
 Minus side of path:                    1079 steps. Energy=    -390.4847275       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0052262 0.55933E-01     -384.9492931  5.5354         -390.4847275  17.098  15.500   5.108  28.387
        Known (#2)                                              *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms   118  130 from     0.84047E-02 to     0.89686E-02 ref=     1.5268    
 checkperc> Increasing con cutoff atoms   130  134 from     0.30207E-01 to     0.33684E-01 ref=     2.4656    
 checkperc> Increasing con cutoff atoms   131  134 from     0.63963E-01 to     0.75133E-01 ref=     2.7969    
 checkperc> Increasing con cutoff atoms   139  140 from     0.10584E-01 to     0.11038E-01 ref=     1.0474    
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2983.7    
 decide> The unconnected minima in the chain and their distances are:
     2       14.38     3 
 

 tryconnect> Interpolation for minima 2_F and 3_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   106
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -379.1922056     RMS=.5428760023     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   18.65     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 1.5817 Dev= 1.99% S= 15.37 time= 1.25
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.27

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     971 steps. Energy=    -385.5749777       time=       2.47
 Minus side of path:                    1010 steps. Energy=    -389.0841692       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5749777  1.1978         -384.3771803  4.7070         -389.0841692  14.226  13.521  15.435   9.395
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    29   36 from     0.34448E-01 to     0.34803E-01 ref=     2.4537    
 checkperc> Increasing con cutoff atoms   121  124 from     0.61855E-02 to     0.62725E-02 ref=     2.2639    
 checkperc> Increasing con cutoff atoms    29   36 from     0.34803E-01 to     0.36519E-01 ref=     2.4537    
 checkperc> Increasing con cutoff atoms   118  130 from     0.89686E-02 to     0.91614E-02 ref=     1.5268    
 checkperc> Increasing con cutoff atoms   130  134 from     0.33684E-01 to     0.36777E-01 ref=     2.4656    
 checkperc> Increasing con cutoff atoms   131  134 from     0.75133E-01 to     0.81486E-01 ref=     2.7969    
 checkperc> Increasing con cutoff atoms   139  140 from     0.11038E-01 to     0.11551E-01 ref=     1.0474    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2128.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.59     5     6        9.78     3 
 

 tryconnect> Interpolation for minima 2_F and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   111
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -380.3479408     RMS=.1663098174     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   17.04     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 175 RMS= 0.0254 Dev= 0.25% S= 10.60 time= 1.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   4.20

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1000 steps. Energy=    -385.5492809       time=       2.60
 Minus side of path:                     955 steps. Energy=    -385.0052262       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5492809 0.56524         -384.9840403 0.21186E-01     -385.0052262  11.212  10.716   2.231  64.994
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 3_S and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=   124
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -308.4600384     RMS=27.91432448     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   16.70     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.2090 Dev= 1.59% S= 10.65 time= 1.24
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     933 steps. Energy=    -391.7571917       time=       2.18
 Minus side of path:                     864 steps. Energy=    -390.3116787       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.7571917  3.7838         -387.9734036  2.3383         -390.3116787   6.350   6.206  10.487  13.826
        Known (#3)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms   133  134 from     0.17902E-01 to     0.18878E-01 ref=     2.1134    
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     623.72    
 decide> The unconnected minima in the chain and their distances are:
     7        1.08     5     6        8.53     8 
 

 tryconnect> Interpolation for minima 5_U 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=   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=    -381.6964199     RMS=.5741616559E-01 images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   1.849     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.0159 Dev= 0.90% S= 1.08 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.37

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     890 steps. Energy=    -385.5749777       time=       1.98
 Minus side of path:                     903 steps. Energy=    -385.5492809       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5749777 0.45324E-01     -385.5296537 0.19627E-01     -385.5492809   1.094   1.078  25.010   5.798
        Known (#5)                                              Known (#7)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 6_F and 8_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=   129
 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=    -352.0709702     RMS=12.71932304     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   15.17     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.3965 Dev= 1.65% S= 8.94 time= 0.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.36

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     952 steps. Energy=    -389.0841692       time=       2.23
 Minus side of path:                     975 steps. Energy=    -392.3855307       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0841692  2.4093         -386.6749164  5.7106         -392.3855307  10.783   5.249   4.613  31.431
        Known (#6)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    29   36 from     0.36519E-01 to     0.36796E-01 ref=     2.4537    
 checkperc> Increasing con cutoff atoms    51   54 from     0.48609E-01 to     0.50316E-01 ref=     2.7964    
 checkperc> Increasing con cutoff atoms   121  124 from     0.62725E-02 to     0.67552E-02 ref=     2.2639    
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     889.79    
 decide> The unconnected minima in the chain and their distances are:
     9        9.61     8 
 

 tryconnect> Interpolation for minima 8_S 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=   121
 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=    -376.7322082     RMS=6.643740167     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   16.53     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.1304 Dev= 0.62% S= 9.80 time= 0.79
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     918 steps. Energy=    -390.3116787       time=       2.10
 Minus side of path:                     942 steps. Energy=    -392.3855307       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.3116787 0.44032         -389.8713625  2.5142         -392.3855307  10.324   9.609   5.526  26.241
        Known (#8)                                              Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -380.0677513 0.91644E-02    -380.0585869  11.699        -391.7571917  41.277  40.714   2.759  52.553
   5     -391.7571917  3.7838        -387.9734036  2.3383        -390.3116787   6.350   6.206  10.487  13.826
   8     -390.3116787 0.44032        -389.8713625  2.5142        -392.3855307  10.324   9.609   5.526  26.241
   7     -392.3855307  5.7106        -386.6749164  2.4093        -389.0841692  10.783   5.249   4.613  31.431
   3     -389.0841692  4.7070        -384.3771803  1.1978        -385.5749777  14.226  13.521  15.435   9.395
   6     -385.5749777 0.45324E-01    -385.5296537 0.19627E-01    -385.5492809   1.094   1.078  25.010   5.798
   4     -385.5492809 0.56524        -384.9840403 0.21186E-01    -385.0052262  11.212  10.716   2.231  64.994

 Number of TS in the path       =      7
 Number of cycles               =      5

 Elapsed time=                               104.66
 OPTIM> # of energy calls=                         14 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             33603 time=          45.35 %= 43.3
 OPTIM> # of energy+gradient+Hessian calls=       413 time=           1.83 %=  1.7
