
 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 12:54:16 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=    -389.7163378     RMS force=    0.9842381170E-06
 OPTIM> Final energy  =    -386.2896343     RMS force=    0.8147186892E-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=     82663.    
 decide> The unconnected minima in the chain and their distances are:
     2       43.56     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      262.8349037    
 Double-ended search iterations= 455 RMS= 2.1233 Dev= 0.17% S= 45.29 time= 7.93
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=  10.54

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     987 steps. Energy=    -390.1452404       time=       3.62
 Minus side of path:                    1073 steps. Energy=    -388.5081389       time=       4.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1452404  2.1710         -387.9742244 0.53391         -388.5081389  23.552  20.784   7.176  20.206
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     52331.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.72     4     3       14.11     1 
 

 tryconnect> 385-iteration DNEB run for minima 2_F and 4_U using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 444 RMS= 8.5762 Dev= 1.70% S= 38.15 time= 6.71
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.34

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     988 steps. Energy=    -385.8281028       time=       2.83
 Minus side of path:                    1146 steps. Energy=    -392.8573233       time=       4.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8281028 0.29176         -385.5363475  7.3210         -392.8573233  26.397  24.279   2.370  61.194
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 140 RMS= 0.1349 Dev= 0.77% S= 14.15 time= 0.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.60

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     973 steps. Energy=    -390.1452404       time=       3.30
 Minus side of path:                     996 steps. Energy=    -389.6354626       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.1452404 0.78846         -389.3567821 0.27868         -389.6354626  11.883  11.708   3.673  39.472
        Known (#3)                                              *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      6 steps with      3 missing connections, weight=     19760.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.94     5     6       16.15     4     7        3.38     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 14.6449 Dev= 11.17% S= 41.87 time= 2.36
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   7.41

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     982 steps. Energy=    -386.9501859       time=       3.12
 Minus side of path:                     995 steps. Energy=    -386.2113436       time=       3.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9501859  1.7061         -385.2440577 0.96729         -386.2113436  15.262  14.902   2.597  55.831
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 140 RMS= 0.1944 Dev= 0.54% S= 16.34 time= 0.79
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.51

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     944 steps. Energy=    -388.5081389       time=       2.67
 Minus side of path:                     975 steps. Energy=    -392.8573233       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5081389 0.13547E-01     -388.4945919  4.3627         -392.8573233  16.487  16.160   4.190  34.607
        Known (#4)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0500 Dev= 0.22% S= 3.39 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=   4.64

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     975 steps. Energy=    -389.6354626       time=       2.44
 Minus side of path:                     983 steps. Energy=    -389.7163378       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6354626 0.25948E-01     -389.6095142 0.10682         -389.7163378   3.401   3.383   2.757  52.594
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     15227.    
 decide> The unconnected minima in the chain and their distances are:
     2        0.97     9     9       24.79     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0186 Dev= 1.30% S= 0.97 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.33

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     927 steps. Energy=    -386.2113436       time=       2.27
 Minus side of path:                     971 steps. Energy=    -386.2896343       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2113436 0.21231E-01     -386.1901128 0.99522E-01     -386.2896343   0.970   0.967  34.992   4.144
        Known (#9)                                              Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 5_S and 9_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 6.0352 Dev= 22.46% S= 27.19 time= 2.29
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.00

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     990 steps. Energy=    -385.8281028       time=       2.27
 Minus side of path:                     971 steps. Energy=    -385.7284102       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8281028 0.11395         -385.7141504 0.14260E-01     -385.7284102   1.056   1.053  39.166   3.702
        Known (#5)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     15410.    
 decide> The unconnected minima in the chain and their distances are:
     9       24.89    10 
 

 tryconnect> 245-iteration DNEB run for minima 9_F and 10_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 247 RMS= 6.0661 Dev= 11.63% S= 28.31 time= 2.30
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   6.15

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     916 steps. Energy=    -385.0148631       time=       3.11
 Minus side of path:                     936 steps. Energy=    -385.1135753       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0148631 0.14873E-01     -384.9999901 0.11359         -385.1135753   1.050   1.047  39.051   3.713
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     9748.0    
 decide> The unconnected minima in the chain and their distances are:
     9       11.68    12    12       20.13    10 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 0.6004 Dev= 1.07% S= 11.76 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   4.00
 isnewts> transition state is the same as number        7 energy=     -386.1901128283
 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:                     949 steps. Energy=    -386.2896343       time=       3.01
 Minus side of path:                     923 steps. Energy=    -386.2113436       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2896343 0.99522E-01     -386.1901128 0.21231E-01     -386.2113436   0.970   0.967  34.994   4.144
        Known (#2)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 210-iteration DNEB run for minima 10_S and 12_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 217 RMS= 7.7483 Dev= 35.12% S= 24.10 time= 1.75
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.94
 isnewts> transition state is the same as number        8 energy=     -385.7141503611
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     969 steps. Energy=    -385.7284102       time=       2.56
 Minus side of path:                     980 steps. Energy=    -385.8281028       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7284102 0.14260E-01     -385.7141504 0.11395         -385.8281028   1.056   1.053  39.166   3.702
        Known (#10)                                             Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     9948.4    
 decide> The unconnected minima in the chain and their distances are:
     9       12.06    11    11       20.16    10 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 11_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 0.7492 Dev= 4.77% S= 12.13 time= 0.44
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   6.27

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     991 steps. Energy=    -386.2113436       time=       2.50
 Minus side of path:                     954 steps. Energy=    -385.1674250       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2113436  1.4486         -384.7627866 0.40464         -385.1674250   6.510   5.582   8.154  17.783
        Known (#9)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 10_S and 11_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 212 RMS= 11.6240 Dev= 34.35% S= 27.94 time= 1.70
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.97

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     988 steps. Energy=    -385.0148631       time=       2.38
 Minus side of path:                    1037 steps. Energy=    -385.8281028       time=       2.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0148631  1.0199         -383.9949433  1.8332         -385.8281028  23.420  20.308   4.855  29.868
        Known (#11)                                             Known (#5)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     481.96    
 decide> The unconnected minima in the chain and their distances are:
    13        7.84    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.0763 Dev= 0.31% S= 7.84 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.47

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     953 steps. Energy=    -385.2565250       time=       2.27
 Minus side of path:                     927 steps. Energy=    -385.1674250       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2565250 0.10686         -385.1496644 0.17761E-01     -385.1674250   0.944   0.942  37.767   3.839
        *NEW* (Placed in 14)                                    Known (#13)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     552.72    
 decide> The unconnected minima in the chain and their distances are:
    14        8.21    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.0695 Dev= 0.18% S= 8.21 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     962 steps. Energy=    -385.2565250       time=       2.72
 Minus side of path:                     952 steps. Energy=    -385.1135753       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2565250 0.25254         -385.0039875 0.10959         -385.1135753   8.289   8.207   3.597  40.310
        Known (#14)                                             Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -389.7163378 0.10682        -389.6095142 0.25948E-01    -389.6354626   3.401   3.383   2.757  52.594
   3     -389.6354626 0.27868        -389.3567821 0.78846        -390.1452404  11.883  11.708   3.673  39.472
   1     -390.1452404  2.1710        -387.9742244 0.53391        -388.5081389  23.552  20.784   7.176  20.206
   5     -388.5081389 0.13547E-01    -388.4945919  4.3627        -392.8573233  16.487  16.160   4.190  34.607
   2     -392.8573233  7.3210        -385.5363475 0.29176        -385.8281028  26.397  24.279   2.370  61.194
  13     -385.8281028  1.8332        -383.9949433  1.0199        -385.0148631  23.420  20.308   4.855  29.868
   9     -385.0148631 0.14873E-01    -384.9999901 0.11359        -385.1135753   1.050   1.047  39.051   3.713
  15     -385.1135753 0.10959        -385.0039875 0.25254        -385.2565250   8.289   8.207   3.597  40.310
  14     -385.2565250 0.10686        -385.1496644 0.17761E-01    -385.1674250   0.944   0.942  37.767   3.839
  12     -385.1674250 0.40464        -384.7627866  1.4486        -386.2113436   6.510   5.582   8.154  17.783
   7     -386.2113436 0.21231E-01    -386.1901128 0.99522E-01    -386.2896343   0.970   0.967  34.992   4.144

 Number of TS in the path       =     11
 Number of cycles               =      9

 Elapsed time=                               199.19
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             65089 time=          85.69 %= 43.0
 OPTIM> # of energy+gradient+Hessian calls=       721 time=           3.32 %=  1.7
