
 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> 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)@comp25.ch.
                 Created on  5/28/12 at 13: 2:56 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
 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> 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -378.0026909     RMS force=    0.9297017356E-06
 OPTIM> Final energy  =    -381.6394866     RMS force=    0.9397111739E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     41651.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 350 RMS= 1.5369 Dev= 0.72% S= 48.25 time= 3.78
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        164
 DNEB run yielded 1 true transition state(s) time=  13.99

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1119 steps. Energy=    -377.3408561       time=       2.76
 Minus side of path:                    1128 steps. Energy=    -376.4596158       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.3408561  2.4712         -374.8696089  1.5900         -376.4596158  26.626  13.293  11.704  12.389
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     83303.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 1609 RMS= 38.8813 Dev= 10.06% S= 53.11 time= 39.28
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):        163
 DNEB run yielded 1 true transition state(s) time=  14.97

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1052 steps. Energy=    -378.4110684       time=       3.15
 Minus side of path:                    1078 steps. Energy=    -380.4060707       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.4110684 0.44035         -377.9707171  2.4354         -380.4060707  29.445  26.881   4.271  33.952
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     48612.    
 decide> The unconnected minima in the chain and their distances are:
     2       10.25     6     6       36.22     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7664 Dev= 0.44% S= 17.09 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   5.19

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1026 steps. Energy=    -381.6394866       time=       3.21
 Minus side of path:                    1021 steps. Energy=    -380.2896361       time=       2.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6394866  4.9971         -376.6423902  3.6472         -380.2896361  19.122  10.456  23.037   6.294
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 6_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 1325 RMS= 0.1283 Dev= 6.39% S= 86.03 time= 14.04
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.96
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     47405.    
 decide> The unconnected minima in the chain and their distances are:
     7       36.19     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 7_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 748 RMS= 1.5763 Dev= 5.31% S= 72.13 time= 8.32
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   8.18
 tryconnect> Transition state with energy      2465.848966     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     54384.    
 decide> The unconnected minima in the chain and their distances are:
     7        1.73     6     5       23.17     4     4       34.74     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0186 Dev= 0.10% S= 1.74 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.88

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1000 steps. Energy=    -380.4060707       time=       2.31
 Minus side of path:                     988 steps. Energy=    -380.2896361       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4060707 0.14109         -380.2649769 0.24659E-01     -380.2896361   1.735   1.726  39.398   3.680
        Known (#6)                                              Known (#7)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 4_U and 5_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 210 RMS= 0.3431 Dev= 1.23% S= 27.14 time= 1.41
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   8.93

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1060 steps. Energy=    -382.1663989       time=       3.86
 Minus side of path:                    1121 steps. Energy=    -380.8184152       time=       4.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1663989  4.3737         -377.7926827  3.0257         -380.8184152  36.902  33.230   3.147  46.078
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0674 Dev= 1.53% S= 39.26 time= 3.90
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.51

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1088 steps. Energy=    -376.4596158       time=       3.69
 Minus side of path:                    1016 steps. Energy=    -375.9509603       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.4596158  1.4051         -375.0545046 0.89646         -375.9509603  21.798  19.139   6.884  21.063
        Known (#4)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     20689.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.87     8     9       19.32     4    10       19.80     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 8_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1505 Dev= 0.89% S= 19.83 time= 1.10
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   7.20

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1017 steps. Energy=    -381.6394866       time=       2.86
 Minus side of path:                    1007 steps. Energy=    -380.7879935       time=       3.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.6394866  3.6760         -377.9634823  2.8245         -380.7879935  20.996  18.777  15.469   9.374
        Known (#2)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 4_U and 9_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.6933 Dev= 0.24% S= 20.47 time= 1.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   7.43

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1025 steps. Energy=    -376.7562838       time=       3.43
 Minus side of path:                    1022 steps. Energy=    -380.8184152       time=       3.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.7562838 0.10528         -376.6510085  4.1674         -380.8184152  13.290  12.635   7.394  19.610
        *NEW* (Placed in 12)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 10_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0853 Dev= 0.21% S= 20.22 time= 1.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   7.89

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1020 steps. Energy=    -378.0026909       time=       2.85
 Minus side of path:                    1022 steps. Energy=    -377.0239284       time=       3.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.0026909  1.0267         -376.9759866 0.47942E-01     -377.0239284  18.564  18.083   6.190  23.425
        Known (#1)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     3803.0    
 decide> The unconnected minima in the chain and their distances are:
    11       10.33     8    12        8.84     4    10       12.62    13 
 

 tryconnect> 105-iteration DNEB run for minima 8_U and 11_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 1.2413 Dev= 1.71% S= 16.51 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        229
 DNEB run yielded 1 true transition state(s) time=  21.25

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1371 steps. Energy=    -382.8408598       time=       6.79
 Minus side of path:                    1037 steps. Energy=    -382.2034186       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8408598  1.2769         -381.5639427 0.63948         -382.2034186  43.542  38.995   1.821  79.615
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0828 Dev= 0.02% S= 8.88 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.81

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1022 steps. Energy=    -376.7562838       time=       3.37
 Minus side of path:                     995 steps. Energy=    -376.4596158       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.7562838 0.30076         -376.4555239 0.40919E-02     -376.4596158   9.057   8.845   8.126  17.844
        Known (#12)                                             Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 10_U and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1536 Dev= 0.08% S= 12.80 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.21

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1014 steps. Energy=    -377.0239284       time=       2.62
 Minus side of path:                    1015 steps. Energy=    -375.9509603       time=       3.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0239284  1.3629         -375.6610036 0.28996         -375.9509603  13.073  12.617   5.936  24.427
        Known (#13)                                             Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1182.1    
 decide> The unconnected minima in the chain and their distances are:
    11       10.57    15    15        1.09     8 
 

 tryconnect> 105-iteration DNEB run for minima 11_F and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8230 Dev= 0.36% S= 15.33 time= 0.44
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1010 steps. Energy=    -382.1663989       time=       3.65
 Minus side of path:                    1030 steps. Energy=    -380.7879935       time=       3.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.1663989  3.7501         -378.4162786  2.3717         -380.7879935  18.723  10.389  22.672   6.396
        Known (#8)                                              Known (#11)

 tryconnect> 70-iteration DNEB run for minima 8_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0127 Dev= 0.09% S= 1.09 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                    1023 steps. Energy=    -382.2034186       time=       3.11
 Minus side of path:                     952 steps. Energy=    -382.1663989       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.2034186 0.60496E-01     -382.1429222 0.23477E-01     -382.1663989   1.105   1.090  16.193   8.954
        Known (#15)                                             Known (#8)
 Unconnected minimum 15 found its way to S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -378.0026909  1.0267        -376.9759866 0.47942E-01    -377.0239284  18.564  18.083   6.190  23.425
  12     -377.0239284  1.3629        -375.6610036 0.28996        -375.9509603  13.073  12.617   5.936  24.427
   6     -375.9509603 0.89646        -375.0545046  1.4051        -376.4596158  21.798  19.139   6.884  21.063
  11     -376.4596158 0.40920E-02    -376.4555239 0.30076        -376.7562838   9.057   8.845   8.126  17.844
   8     -376.7562838 0.10528        -376.6510085  4.1674        -380.8184152  13.290  12.635   7.394  19.610
   5     -380.8184152  3.0257        -377.7926827  4.3737        -382.1663989  36.902  33.230   3.147  46.078
  13     -382.1663989  3.7501        -378.4162786  2.3717        -380.7879935  18.723  10.389  22.672   6.396
   7     -380.7879935  2.8245        -377.9634823  3.6760        -381.6394866  20.996  18.777  15.469   9.374

 Number of TS in the path       =      8
 Number of cycles               =      8

 Elapsed time=                               316.49
 OPTIM> # of energy calls=                        204 time=           0.21 %=  0.1
 OPTIM> # of energy+gradient calls=            119327 time=         123.59 %= 39.0
 OPTIM> # of energy+gradient+Hessian calls=      1352 time=           6.26 %=  2.0
