
 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)@comp27.ch.
                 Created on  5/28/12 at 12:53:34 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=    -380.0677513     RMS force=    0.9921181688E-06
 OPTIM> Final energy  =    -385.0052262     RMS force=    0.9812633651E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm 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=     40714.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.40     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.2630 Dev= 2.62% S= 39.53 time= 4.91
 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=  24.97
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     81428.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.40     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0551 Dev= 5.37% S= 43.60 time= 25.83
 Following    3 images are candidates for TS:    6   11   21  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):         21
 DNEB run yielded 3 true transition state(s) time=  17.74

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     925 steps. Energy=    -381.0004776       time=       2.97
 Minus side of path:                    1572 steps. Energy=    -391.6562364       time=       7.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.0004776 0.72784E-01     -380.9276941  10.729         -391.6562364  46.987  46.050   2.557  56.712
        *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:                    1121 steps. Energy=    -390.4847275       time=       4.82
 Minus side of path:                     945 steps. Energy=    -384.9485335       time=       3.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4847275  5.6450         -384.8397287 0.10880         -384.9485335  17.769  15.965   4.477  32.389
        *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:                    1078 steps. Energy=    -390.4847275       time=       4.94
 Minus side of path:                     943 steps. Energy=    -385.0052262       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4847275  5.5354         -384.9492931 0.55933E-01     -385.0052262  17.098  15.500   5.109  28.384
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     3767.0    
 decide> The unconnected minima in the chain and their distances are:
     6       14.26     4     3        9.53     1 
 

 tryconnect> 140-iteration DNEB run for minima 4_U and 6_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1433 Dev= 0.63% S= 15.23 time= 0.83
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   6.28

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     978 steps. Energy=    -389.0531689       time=       2.63
 Minus side of path:                     991 steps. Energy=    -385.5492809       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0531689  4.7099         -384.3432929  1.2060         -385.5492809  15.481  14.664  13.418  10.807
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2082 Dev= 0.03% S= 9.62 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   6.03

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     990 steps. Energy=    -380.0677513       time=       3.07
 Minus side of path:                    1795 steps. Energy=    -391.7571917       time=      11.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0677513 0.91644E-02     -380.0585869  11.699         -391.7571917  41.278  40.715   2.762  52.495
        Known (#1)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     2458.2    
 decide> The unconnected minima in the chain and their distances are:
     6       10.23     8     7       11.14     4     4        1.81     9 
 

 tryconnect> 105-iteration DNEB run for minima 6_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0235 Dev= 0.00% S= 10.25 time= 0.46
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   5.70

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     911 steps. Energy=    -385.5749777       time=       2.25
 Minus side of path:                     888 steps. Energy=    -385.5492809       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5749777 0.45324E-01     -385.5296537 0.19627E-01     -385.5492809   1.094   1.078  25.010   5.798
        *NEW* (Placed in 10)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5717 Dev= 0.33% S= 11.75 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     969 steps. Energy=    -392.3683405       time=       2.36
 Minus side of path:                     972 steps. Energy=    -389.0531689       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3683405  5.7791         -386.5892836  2.4639         -389.0531689  14.145   5.434   3.803  38.123
        *NEW* (Placed in 11)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0366 Dev= 0.07% S= 1.81 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=   2.56

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     926 steps. Energy=    -391.6562364       time=       2.15
 Minus side of path:                     851 steps. Energy=    -391.7571917       time=       1.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6562364 0.14039E-01     -391.6421976 0.11499         -391.7571917   1.877   1.805  13.614  10.651
        Known (#4)                                              Known (#9)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     2578.3    
 decide> The unconnected minima in the chain and their distances are:
     6        9.97    10     7       11.66     9 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0421 Dev= 0.00% S= 9.98 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.80

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     915 steps. Energy=    -384.9485335       time=       2.11
 Minus side of path:                     986 steps. Energy=    -385.5749777       time=       2.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9485335 0.15309E-02     -384.9470027 0.62798         -385.5749777  10.178   9.974   2.250  64.449
        Known (#6)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 7_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3454 Dev= 0.15% S= 12.21 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   5.05
 isnewts> transition state is the same as number        7 energy=     -386.5892836373
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     957 steps. Energy=    -390.2626510       time=       3.78
 Minus side of path:                     998 steps. Energy=    -389.0531689       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2626510  3.6734         -386.5892836  2.4639         -389.0531689  11.414  10.402   5.702  25.428
        *NEW* (Placed in 12)                                    Known (#7)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     262.77    
 decide> The unconnected minima in the chain and their distances are:
    12        6.41     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3801 Dev= 0.21% S= 6.71 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.31

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     880 steps. Energy=    -390.1862604       time=       2.04
 Minus side of path:                     890 steps. Energy=    -390.2626510       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1862604 0.56940E-01     -390.1293200 0.13333         -390.2626510   7.905   7.671   5.001  28.995
        *NEW* (Placed in 13)                                    Known (#12)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     309.62    
 decide> The unconnected minima in the chain and their distances are:
    12        6.77     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2082 Dev= 0.22% S= 7.06 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.48

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     821 steps. Energy=    -390.2626510       time=       1.81
 Minus side of path:                     902 steps. Energy=    -390.3116787       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2626510 0.12571E-01     -390.2500798 0.61599E-01     -390.3116787   1.204   1.192  21.507   6.742
        Known (#12)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     282.79    
 decide> The unconnected minima in the chain and their distances are:
    14        6.56     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2716 Dev= 0.30% S= 6.86 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.64

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     856 steps. Energy=    -390.2239528       time=       2.18
 Minus side of path:                     869 steps. Energy=    -390.3116787       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2239528 0.35348E-01     -390.1886050 0.12307         -390.3116787   7.204   7.033   5.019  28.891
        *NEW* (Placed in 15)                                    Known (#14)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     291.13    
 decide> The unconnected minima in the chain and their distances are:
    14        6.63     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2711 Dev= 0.37% S= 6.92 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   8.10

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     959 steps. Energy=    -392.3855307       time=       2.74
 Minus side of path:                     905 steps. Energy=    -390.3116787       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3855307  2.5142         -389.8713625 0.44032         -390.3116787  10.324   9.609   5.526  26.241
        *NEW* (Placed in 16)                                    Known (#14)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     525.54    
 decide> The unconnected minima in the chain and their distances are:
    12        6.41     4 
 

 tryconnect> 490-iteration DNEB run for minima 4_S and 12_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8383950223E-01
 Double-ended search iterations= 490 RMS= 0.0136 Dev= 3.16% S= 8.71 time= 9.80
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.60

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     979 steps. Energy=    -391.6562364       time=       2.40
 Minus side of path:                     928 steps. Energy=    -390.2626510       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6562364  3.8669         -387.7893769  2.4733         -390.2626510   7.281   6.406  16.296   8.898
        Known (#4)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -380.0677513 0.91644E-02    -380.0585869  11.699        -391.7571917  41.278  40.715   2.762  52.495
   8     -391.7571917 0.11499        -391.6421976 0.14039E-01    -391.6562364   1.877   1.805  13.614  10.651
  15     -391.6562364  3.8669        -387.7893769  2.4733        -390.2626510   7.281   6.406  16.296   8.898
  10     -390.2626510  3.6734        -386.5892836  2.4639        -389.0531689  11.414  10.402   5.702  25.428
   4     -389.0531689  4.7099        -384.3432929  1.2060        -385.5492809  15.481  14.664  13.418  10.807
   6     -385.5492809 0.19627E-01    -385.5296537 0.45324E-01    -385.5749777   1.094   1.078  25.010   5.798
   9     -385.5749777 0.62798        -384.9470027 0.15309E-02    -384.9485335  10.178   9.974   2.250  64.449
   2     -384.9485335 0.10880        -384.8397287  5.6450        -390.4847275  17.769  15.965   4.477  32.389
   3     -390.4847275  5.5354        -384.9492931 0.55933E-01    -385.0052262  17.098  15.500   5.109  28.384

 Number of TS in the path       =      9
 Number of cycles               =     10

 Elapsed time=                               239.59
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             77668 time=         106.18 %= 44.3
 OPTIM> # of energy+gradient+Hessian calls=       925 time=           4.40 %=  1.8
