
 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)@comp28.ch.
                 Created on  5/28/12 at 13: 5: 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=    -390.5175870     RMS force=    0.9703403158E-06
 OPTIM> Final energy  =    -388.4997561     RMS force=    0.9256327552E-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=     33129.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.12     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 315 RMS= 0.7821 Dev= 1.01% S= 34.72 time= 4.22
 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=  26.40
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     66257.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.12     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.2332 Dev= 4.49% S= 44.20 time= 26.90
 Following    3 images are candidates for TS:    6   13   22  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         23
 DNEB run yielded 3 true transition state(s) time=  11.16

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     964 steps. Energy=    -388.1136846       time=       3.33
 Minus side of path:                     926 steps. Energy=    -388.8511090       time=       3.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1136846 0.22445         -387.8892320 0.96188         -388.8511090   7.491   7.011   2.559  56.666
        *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:                    1113 steps. Energy=    -386.7450603       time=       4.62
 Minus side of path:                     932 steps. Energy=    -390.0471823       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.512  23.737   3.874  37.429
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     790 steps. Energy=    -388.1845071       time=       2.70
 Minus side of path:                     821 steps. Energy=    -388.4997561       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071  1.0323         -387.1522007  1.3476         -388.4997561   9.535   8.197   4.518  32.092
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     9203.9    
 decide> The unconnected minima in the chain and their distances are:
     7       17.67     6     5       14.93     3     4        7.10     1 
 

 tryconnect> 175-iteration DNEB run for minima 6_U and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.6199 Dev= 0.22% S= 20.80 time= 1.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.83
 isnewts> transition state is the same as number        2 energy=     -379.6579590618
 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:                    1083 steps. Energy=    -386.7450603       time=       4.43
 Minus side of path:                     930 steps. Energy=    -390.0471823       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.519  23.742   3.869  37.479
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 3_U and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.3025 Dev= 0.64% S= 15.88 time= 0.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.33
 isnewts> transition state is the same as number        2 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1660 Dev= 1.06% S= 7.19 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     890 steps. Energy=    -391.0459287       time=       3.33
 Minus side of path:                     929 steps. Energy=    -388.8511090       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0459287  2.4307         -388.6152098 0.23590         -388.8511090   4.154   3.651  15.688   9.243
        *NEW* (Placed in 8)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     12068.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     6     5       16.44     4     8        5.38     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 175 RMS= 0.3840 Dev= 1.11% S= 22.17 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.38
 isnewts> transition state is the same as number        2 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 140-iteration DNEB run for minima 4_U and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.3464 Dev= 0.86% S= 17.33 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   6.03
 isnewts> transition state is the same as number        2 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.5747 Dev= 0.89% S= 5.40 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.05

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     930 steps. Energy=    -391.0459287       time=       3.02
 Minus side of path:                     968 steps. Energy=    -390.5175870       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.0459287 0.81891         -390.2270200 0.29057         -390.5175870   6.073   5.378   2.654  54.629
        Known (#8)                                              Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     15604.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.67     6     5       16.59     8 
 

 tryconnect> 805-iteration DNEB run for minima 6_U and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.1838 Dev= 5.45% S= 25.01 time= 26.41
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   3.72
 isnewts> transition state is the same as number        2 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 140-iteration DNEB run for minima 5_U and 8_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 1.1668 Dev= 1.53% S= 17.60 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   5.36

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     890 steps. Energy=    -385.5777762       time=       3.12
 Minus side of path:                     918 steps. Energy=    -387.1839386       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5777762 0.94900         -384.6287720  2.5552         -387.1839386   3.568   3.378  17.601   8.238
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     18911.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     6     5        8.63    10     9       14.93     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 805 RMS= 0.1219 Dev= 5.20% S= 28.38 time= 26.49
 Following    2 images are candidates for TS:    3   14  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   7.12
 isnewts> transition state is the same as number        3 energy=     -387.1522006855
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -379.6579590616
 tryconnect> Will not repeat search for TS      2 same as TS      2

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     784 steps. Energy=    -388.1845071       time=       2.10
 Minus side of path:                     832 steps. Energy=    -388.4997561       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071  1.0323         -387.1522007  1.3476         -388.4997561   9.535   8.197   4.520  32.083
        Known (#7)                                              Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5532 Dev= 1.73% S= 8.66 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.80

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     933 steps. Energy=    -387.1839386       time=       3.42
 Minus side of path:                     922 steps. Energy=    -386.7450603       time=       3.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386 0.95658         -386.2273630 0.51770         -386.7450603   8.957   8.634   2.145  67.604
        Known (#10)                                             Known (#5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_S and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.4049 Dev= 1.11% S= 15.83 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     967 steps. Energy=    -388.8511090       time=       3.35
 Minus side of path:                     939 steps. Energy=    -385.5777762       time=       3.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8511090  10.522         -378.3290935  7.2487         -385.5777762  22.765  14.950   8.771  16.532
        Known (#4)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     16489.    
 decide> The unconnected minima in the chain and their distances are:
     7       25.45     5 
 

 tryconnect> 245-iteration DNEB run for minima 5_S and 7_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 245 RMS= 0.1515 Dev= 0.44% S= 26.41 time= 2.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   5.30

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     941 steps. Energy=    -391.1463113       time=       3.28
 Minus side of path:                     900 steps. Energy=    -386.6286818       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1463113  4.9185         -386.2277654 0.40092         -386.6286818  12.146   9.299  22.459   6.456
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     15456.    
 decide> The unconnected minima in the chain and their distances are:
     7       24.91    11    12        0.92     5 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 11_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 245 RMS= 0.2950 Dev= 0.36% S= 25.48 time= 2.52
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.78

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     814 steps. Energy=    -388.1845071       time=       2.85
 Minus side of path:                     919 steps. Energy=    -391.1463113       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071 0.31506         -387.8694426  3.2769         -391.1463113  25.550  24.936   6.027  24.058
        Known (#7)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0185 Dev= 0.36% S= 0.92 time= 0.20
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.90

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     784 steps. Energy=    -386.6286818       time=       1.72
 Minus side of path:                     907 steps. Energy=    -386.7450603       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6286818 0.91705E-03     -386.6277648 0.11730         -386.7450603   0.922   0.919  23.067   6.286
        Known (#12)                                             Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -390.5175870 0.29057        -390.2270200 0.81891        -391.0459287   6.073   5.378   2.654  54.629
   5     -391.0459287  2.4307        -388.6152098 0.23590        -388.8511090   4.154   3.651  15.688   9.243
  10     -388.8511090  10.522        -378.3290935  7.2487        -385.5777762  22.765  14.950   8.771  16.532
   7     -385.5777762 0.94900        -384.6287720  2.5552        -387.1839386   3.568   3.378  17.601   8.238
   9     -387.1839386 0.95658        -386.2273630 0.51770        -386.7450603   8.957   8.634   2.145  67.604
  13     -386.7450603 0.11730        -386.6277648 0.91705E-03    -386.6286818   0.922   0.919  23.067   6.286
  11     -386.6286818 0.40092        -386.2277654  4.9185        -391.1463113  12.146   9.299  22.459   6.456
  12     -391.1463113  3.2769        -387.8694426 0.31506        -388.1845071  25.550  24.936   6.027  24.058
   3     -388.1845071  1.0323        -387.1522007  1.3476        -388.4997561   9.535   8.197   4.518  32.092

 Number of TS in the path       =      9
 Number of cycles               =      8

 Elapsed time=                               280.77
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            109597 time=         152.01 %= 54.1
 OPTIM> # of energy+gradient+Hessian calls=       752 time=           3.80 %=  1.4
