
 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)@comp22.ch.
                 Created on  5/28/12 at 13: 2: 4 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=    -380.1934631     RMS force=    0.9683759579E-06
 OPTIM> Final energy  =    -393.5152156     RMS force=    0.9313498148E-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=    0.38038E+06
 decide> The unconnected minima in the chain and their distances are:
     2       72.46     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 735 RMS= 0.0992 Dev= 6.16% S= 85.89 time= 18.91
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.86
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.76076E+06
 decide> The unconnected minima in the chain and their distances are:
     2       72.46     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3450947594    
 Double-ended search iterations= 805 RMS= 0.0452 Dev= 4.53% S= 86.10 time= 22.18
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):        205
 DNEB run yielded 1 true transition state(s) time=  16.99

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     959 steps. Energy=    -389.0827695       time=       3.16
 Minus side of path:                    1000 steps. Energy=    -393.4536067       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0827695  1.6619         -387.4208198  6.0328         -393.4536067  21.647  20.341   2.703  53.650
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=    0.38854E+06
 decide> The unconnected minima in the chain and their distances are:
     2        1.58     4     4       72.97     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0147 Dev= 0.09% S= 1.59 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.98

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     916 steps. Energy=    -393.4536067       time=       2.19
 Minus side of path:                     965 steps. Energy=    -393.5152156       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4536067 0.82556E-02     -393.4453512 0.69864E-01     -393.5152156   1.595   1.583   2.085  69.544
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 735-iteration DNEB run for minima 1_S and 4_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 735 RMS= 0.0642 Dev= 7.07% S= 87.58 time= 18.67
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        167
 DNEB run yielded 1 true transition state(s) time=  17.02

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1069 steps. Energy=    -387.2712133       time=       4.14
 Minus side of path:                     999 steps. Energy=    -383.8582435       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  4.9151         -382.3561536  1.5021         -383.8582435  23.974  22.832   2.264  64.058
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=    0.28347E+06
 decide> The unconnected minima in the chain and their distances are:
     4       24.06     5     6       64.60     1 
 

 tryconnect> 245-iteration DNEB run for minima 4_F and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0645 Dev= 1.22% S= 25.15 time= 2.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   5.54

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1492 steps. Energy=    -390.2546329       time=       5.00
 Minus side of path:                     949 steps. Energy=    -387.2712133       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  3.0461         -387.2085347 0.62679E-01     -387.2712133  41.863  41.062   2.260  64.146
        *NEW* (Placed in 7)                                     Known (#5)
 Connection established between members of the U set.

 tryconnect> 665-iteration DNEB run for minima 1_S and 6_U using 19 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 665 RMS= 0.0794 Dev= 4.04% S= 75.89 time= 15.06
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):        124
 DNEB run yielded 2 true transition state(s) time=  16.74
 isnewts> transition state is the same as number        3 energy=     -382.3561536345
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1427 steps. Energy=    -380.1934631       time=       5.01
 Minus side of path:                    1292 steps. Energy=    -384.5540878       time=       5.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631  1.4195         -378.7739498  5.7801         -384.5540878  59.184  49.638   1.783  81.326
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1013 steps. Energy=    -383.8582435       time=       4.15
 Minus side of path:                    1048 steps. Energy=    -387.2712133       time=       3.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8582435  1.5021         -382.3561536  4.9151         -387.2712133  23.973  22.832   2.267  63.953
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     34255.    
 decide> The unconnected minima in the chain and their distances are:
     3       24.28     5     6       27.12     8 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0603 Dev= 0.94% S= 25.33 time= 2.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   7.34

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1616 steps. Energy=    -390.2546329       time=       6.05
 Minus side of path:                    1001 steps. Energy=    -393.5152156       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  2.4415         -387.8130961  5.7021         -393.5152156  48.986  45.780   2.688  53.934
        Known (#7)                                              Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 6_F and 8_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0996 Dev= 0.82% S= 29.01 time= 2.87
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.88
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     39877.    
 decide> The unconnected minima in the chain and their distances are:
     6       27.12     8 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0392 Dev= 5.85% S= 32.77 time= 24.32
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):         42
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  29.05

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     979 steps. Energy=    -383.8582435       time=       4.56
 Minus side of path:                     951 steps. Energy=    -385.9531449       time=       4.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8582435 0.28288         -383.5753651  2.3778         -385.9531449  18.299  15.163   3.371  43.010
        Known (#6)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     37673.    
 decide> The unconnected minima in the chain and their distances are:
     9       33.52     8 
 

 tryconnect> 350-iteration DNEB run for minima 8_S and 9_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0753 Dev= 0.86% S= 36.08 time= 4.90
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        228
 DNEB run yielded 1 true transition state(s) time=  18.39

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     943 steps. Energy=    -387.3512235       time=       2.09
 Minus side of path:                     960 steps. Energy=    -385.1178926       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3512235  3.0814         -384.2698644 0.84803         -385.1178926  13.576  12.255   5.517  26.280
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     20687.    
 decide> The unconnected minima in the chain and their distances are:
     6       27.40    11    11        4.83     8 
 

 tryconnect> 280-iteration DNEB run for minima 6_F and 11_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 1.9600 Dev= 0.64% S= 29.71 time= 2.91
 Following    1 images are candidates for TS:    5  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.49

 tryconnect> 70-iteration DNEB run for minima 8_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.2185 Dev= 0.26% S= 4.90 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.34

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     943 steps. Energy=    -385.1178926       time=       3.23
 Minus side of path:                     934 steps. Energy=    -384.5540878       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1178926 0.58265         -384.5352389 0.18849E-01     -384.5540878   5.093   4.831   5.438  26.665
        Known (#11)                                             Known (#8)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     36866.    
 decide> The unconnected minima in the chain and their distances are:
     9       33.28    11 
 

 tryconnect> 315-iteration DNEB run for minima 9_F and 11_S using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0584 Dev= 0.22% S= 35.64 time= 3.69
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  15.49

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     921 steps. Energy=    -384.6978864       time=       3.04
 Minus side of path:                    1001 steps. Energy=    -385.1178926       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6978864 0.66702E-01     -384.6311848 0.48671         -385.1178926  23.344  23.091   2.532  57.268
        *NEW* (Placed in 12)                                    Known (#11)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3743.7    
 decide> The unconnected minima in the chain and their distances are:
     9       15.53    12 
 

 tryconnect> 140-iteration DNEB run for minima 9_F and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1781 Dev= 0.37% S= 16.46 time= 0.78
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        130
 DNEB run yielded 1 true transition state(s) time=  12.75

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1031 steps. Energy=    -384.6978864       time=       3.90
 Minus side of path:                     974 steps. Energy=    -383.7745310       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6978864  1.9599         -382.7380204  1.0365         -383.7745310  23.132  22.730   2.460  58.942
        Known (#12)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     4542.9    
 decide> The unconnected minima in the chain and their distances are:
     9       16.56    13 
 

 tryconnect> 140-iteration DNEB run for minima 9_F and 13_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3218 Dev= 0.18% S= 17.14 time= 0.77
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  36.09
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     7487.3    
 decide> The unconnected minima in the chain and their distances are:
     9       15.53    12 
 

 tryconnect> 805-iteration DNEB run for minima 9_F and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 805 RMS= 0.0196 Dev= 4.46% S= 20.20 time= 25.25
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.10

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     947 steps. Energy=    -384.6978864       time=       3.14
 Minus side of path:                    1061 steps. Energy=    -385.9531449       time=       4.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6978864  5.0422         -379.6556861  6.2975         -385.9531449  26.721  15.552   6.384  22.713
        Known (#12)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -380.1934631  1.4195        -378.7739498  5.7801        -384.5540878  59.184  49.638   1.783  81.326
  10     -384.5540878 0.18849E-01    -384.5352389 0.58265        -385.1178926   5.093   4.831   5.438  26.665
  11     -385.1178926 0.48671        -384.6311848 0.66702E-01    -384.6978864  23.344  23.091   2.532  57.268
  13     -384.6978864  5.0422        -379.6556861  6.2975        -385.9531449  26.721  15.552   6.384  22.713
   8     -385.9531449  2.3778        -383.5753651 0.28288        -383.8582435  18.299  15.163   3.371  43.010
   3     -383.8582435  1.5021        -382.3561536  4.9151        -387.2712133  23.974  22.832   2.264  64.058
   4     -387.2712133 0.62679E-01    -387.2085347  3.0461        -390.2546329  41.863  41.062   2.260  64.146
   7     -390.2546329  2.4415        -387.8130961  5.7021        -393.5152156  48.986  45.780   2.688  53.934

 Number of TS in the path       =      8
 Number of cycles               =     12

 Elapsed time=                               481.94
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            167553 time=         207.48 %= 43.1
 OPTIM> # of energy+gradient+Hessian calls=      2545 time=          12.32 %=  2.6
