
 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)@comp21.ch.
                 Created on  5/28/12 at 13: 1:56 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -386.7898562     RMS force=    0.9064236420E-06
 OPTIM> Final energy  =    -387.8251225     RMS force=    0.7507619007E-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=     28638.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.59     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.2202 Dev= 3.56% S= 36.17 time= 3.84
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):        139
 Converged to TS (number of iterations):         53
 DNEB run yielded 2 true transition state(s) time=  15.66

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1035 steps. Energy=    -392.5382565       time=       4.32
 Minus side of path:                     986 steps. Energy=    -388.9317856       time=       3.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5382565  7.6364         -384.9018583  4.0299         -388.9317856  45.823  42.799   1.727  83.984
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     932 steps. Energy=    -388.0534299       time=       3.08
 Minus side of path:                     967 steps. Energy=    -387.8251225       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0534299  3.6245         -384.4289796  3.3961         -387.8251225  18.432  18.049   1.718  84.411
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6587.5    
 decide> The unconnected minima in the chain and their distances are:
     5       18.75     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.4712 Dev= 1.25% S= 21.23 time= 1.20
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   8.23

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1335 steps. Energy=    -394.8035742       time=       4.27
 Minus side of path:                    1131 steps. Energy=    -388.4596395       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8035742  8.4849         -386.3186629  2.1410         -388.4596395  31.477  24.956   1.950  74.365
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     6823.4    
 decide> The unconnected minima in the chain and their distances are:
     5       10.93     3     3        8.53     6     6       16.98     1 
 

 tryconnect> 105-iteration DNEB run for minima 3_U and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.6757 Dev= 0.16% S= 11.50 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        136
 DNEB run yielded 1 true transition state(s) time=  10.98
 isnewts> transition state is the same as number        1 energy=     -384.9018582672
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1036 steps. Energy=    -392.5382565       time=       4.24
 Minus side of path:                     962 steps. Energy=    -388.9317856       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5382565  7.6364         -384.9018583  4.0299         -388.9317856  45.823  42.802   1.727  83.985
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.5968 Dev= 1.07% S= 8.61 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.73

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     959 steps. Energy=    -394.8035742       time=       2.63
 Minus side of path:                     915 steps. Energy=    -392.5382565       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8035742  3.9202         -390.8833560  1.6549         -392.5382565  10.868   8.531  10.379  13.971
        Known (#6)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1711 Dev= 1.48% S= 20.05 time= 1.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   7.82

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     907 steps. Energy=    -387.5081588       time=       2.35
 Minus side of path:                     976 steps. Energy=    -389.7175059       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5081588 0.80732E-01     -387.4274270  2.2901         -389.7175059  11.847  10.057   5.419  26.756
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3134.5    
 decide> The unconnected minima in the chain and their distances are:
     5       11.31     8     8       11.91     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2374 Dev= 0.26% S= 12.23 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   5.47

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     921 steps. Energy=    -388.0319619       time=       2.23
 Minus side of path:                     944 steps. Energy=    -392.5382565       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0319619  2.9632         -385.0687146  7.4695         -392.5382565  12.081  10.707   4.773  30.380
        *NEW* (Placed in 10)                                    Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.1949 Dev= 0.51% S= 12.35 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   7.71

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     952 steps. Energy=    -387.5081588       time=       2.98
 Minus side of path:                     941 steps. Energy=    -388.0319619       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.5081588 0.21811         -387.2900493 0.74191         -388.0319619   8.154   7.801   3.008  48.203
        Known (#8)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3089.6    
 decide> The unconnected minima in the chain and their distances are:
     5        8.17    10     9       13.65     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4651 Dev= 0.97% S= 8.84 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   5.15

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     900 steps. Energy=    -388.0534299       time=       2.01
 Minus side of path:                    1106 steps. Energy=    -390.7695405       time=       2.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0534299 0.54703         -387.5063963  3.2631         -390.7695405  23.563  19.319   2.342  61.908
        Known (#5)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2024 Dev= 0.80% S= 16.25 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        176
 DNEB run yielded 1 true transition state(s) time=  12.21

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     879 steps. Energy=    -389.7175059       time=       1.96
 Minus side of path:                     877 steps. Energy=    -389.0927048       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.7175059 0.93490         -388.7826084 0.31010         -389.0927048  17.144  17.035   2.098  69.114
        Known (#9)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4158.8    
 decide> The unconnected minima in the chain and their distances are:
    11       16.08     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 11_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.2335 Dev= 0.87% S= 18.34 time= 0.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   6.63

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1088 steps. Energy=    -388.4596395       time=       2.80
 Minus side of path:                     941 steps. Energy=    -387.5081588       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4596395  1.4423         -387.0173543 0.49080         -387.5081588  26.327  24.381   1.821  79.645
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4331.2    
 decide> The unconnected minima in the chain and their distances are:
     5        8.17    10    10       14.80     1 
 

 tryconnect> 630-iteration DNEB run for minima 5_F and 10_U using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 630 RMS= 0.0353 Dev= 5.48% S= 16.41 time= 15.11
 Following    2 images are candidates for TS:    8   13  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   5.97
 isnewts> transition state is the same as number        7 energy=     -385.0687146103
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     902 steps. Energy=    -388.0534299       time=       2.01
 Minus side of path:                     929 steps. Energy=    -392.5382565       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0534299  5.2586         -382.7948410  9.7434         -392.5382565  12.173  10.934  12.906  11.235
        Known (#5)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     921 steps. Energy=    -388.0319619       time=       2.09
 Minus side of path:                     973 steps. Energy=    -392.5382565       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0319619  2.9632         -385.0687146  7.4695         -392.5382565  12.081  10.707   4.766  30.426
        Known (#10)                                             Known (#3)
 Alternative path found between members of the F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.1505 Dev= 1.16% S= 16.19 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        155
 DNEB run yielded 1 true transition state(s) time=  10.52

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     973 steps. Energy=    -387.8896974       time=       3.18
 Minus side of path:                    1041 steps. Energy=    -387.5081588       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8896974  1.3542         -386.5355291 0.97263         -387.5081588  12.510  11.491   9.976  14.535
        *NEW* (Placed in 13)                                    Known (#8)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     2490.2    
 decide> The unconnected minima in the chain and their distances are:
    13       13.55     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 13_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.1213 Dev= 0.19% S= 14.03 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=  10.78
 isnewts> transition state is the same as number       14 energy=     -386.5355291371
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     949 steps. Energy=    -387.8896974       time=       2.53
 Minus side of path:                    1033 steps. Energy=    -387.5081588       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.8896974  1.3542         -386.5355291 0.97263         -387.5081588  12.410  11.472  10.018  14.475
        Known (#13)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3375.7    
 decide> The unconnected minima in the chain and their distances are:
     8       11.91     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 8_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0137 Dev= 5.91% S= 15.47 time= 25.04
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     946 steps. Energy=    -386.7898562       time=       2.31
 Minus side of path:                    1095 steps. Energy=    -387.5081588       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7898562 0.23954         -386.5503142 0.95784         -387.5081588  12.546  11.910  10.892  13.312
        Known (#1)                                              Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -386.7898562 0.23954        -386.5503142 0.95784        -387.5081588  12.546  11.910  10.892  13.312
  11     -387.5081588 0.49080        -387.0173543  1.4423        -388.4596395  26.327  24.381   1.821  79.645
   3     -388.4596395  2.1410        -386.3186629  8.4849        -394.8035742  31.477  24.956   1.950  74.365
   5     -394.8035742  3.9202        -390.8833560  1.6549        -392.5382565  10.868   8.531  10.379  13.971
  12     -392.5382565  9.7434        -382.7948410  5.2586        -388.0534299  12.173  10.934  12.906  11.235
   2     -388.0534299  3.6245        -384.4289796  3.3961        -387.8251225  18.432  18.049   1.718  84.411

 Number of TS in the path       =      6
 Number of cycles               =      9

 Elapsed time=                               256.65
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             86097 time=         113.91 %= 44.4
 OPTIM> # of energy+gradient+Hessian calls=      1287 time=           5.84 %=  2.3
