
 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)@comp33.ch.
                 Created on  5/28/12 at 12:54:19 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=    -383.6532076     RMS force=    0.9348643695E-06
 OPTIM> Final energy  =    -403.5431088     RMS force=    0.8746046231E-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=     65885.    
 decide> The unconnected minima in the chain and their distances are:
     2       40.39     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      335.4513415    
 Double-ended search iterations= 434 RMS= 2.6944 Dev= 1.26% S= 40.75 time= 7.77
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        138
 DNEB run yielded 1 true transition state(s) time=  15.24

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     830 steps. Energy=    -396.2078337       time=       2.45
 Minus side of path:                     840 steps. Energy=    -396.2778704       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -396.2078337 0.36501E-01     -396.1713332 0.10654         -396.2778704   1.990   1.972  32.969   4.398
        *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=     65105.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.60     4     3       28.72     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 350 RMS= 0.2736 Dev= 0.98% S= 35.97 time= 5.88
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=  10.03

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     895 steps. Energy=    -399.7787339       time=       3.81
 Minus side of path:                     856 steps. Energy=    -404.7786375       time=       3.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.7787339  3.7309         -396.0478465  8.7308         -404.7786375   9.637   7.862   3.082  47.043
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 903 RMS= 13.6219 Dev= 0.37% S= 28.91 time= 10.51
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.50

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1043 steps. Energy=    -397.6095866       time=       2.85
 Minus side of path:                    1125 steps. Energy=    -398.4486355       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.6095866  1.3086         -396.3009908  2.1476         -398.4486355  24.113   9.027   3.431  42.267
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     54312.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.83     8     8       28.04     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 8_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 315 RMS= 0.6075 Dev= 0.08% S= 33.38 time= 4.42
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         97
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=  13.09

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1111 steps. Energy=    -403.9259044       time=       5.01
 Minus side of path:                     938 steps. Energy=    -398.4837657       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.9259044  7.2707         -396.6552478  1.8285         -398.4837657  36.492  33.835   2.119  68.444
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     928 steps. Energy=    -395.8776591       time=       3.04
 Minus side of path:                     920 steps. Energy=    -398.4837657       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.8776591  3.0109         -392.8667631  5.6170         -398.4837657   8.479   7.524  17.755   8.167
        *NEW* (Placed in 11)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 8_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 387 RMS= 1.9221 Dev= 0.59% S= 28.35 time= 4.63
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):        116
 Converged to TS (number of iterations):        149
 DNEB run yielded 2 true transition state(s) time=  25.92

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1088 steps. Energy=    -394.8392578       time=       4.38
 Minus side of path:                     991 steps. Energy=    -394.2914712       time=       2.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.8392578  1.9138         -392.9254449  1.3660         -394.2914712  30.430  28.186   2.608  55.602
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     852 steps. Energy=    -392.4377898       time=       2.61
 Minus side of path:                    1018 steps. Energy=    -398.4486355       time=       3.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.4377898 0.31598         -392.1218121  6.3268         -398.4486355  19.345  17.577   2.093  69.278
        *NEW* (Placed in 14)                                    Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     20884.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.96     6     6        2.66     9    10       27.50     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2208 Dev= 0.41% S= 4.28 time= 0.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.25

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     799 steps. Energy=    -403.5431088       time=       2.48
 Minus side of path:                     847 steps. Energy=    -404.7786375       time=       2.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.5431088  2.0751         -401.4680320  3.3106         -404.7786375   4.436   3.957  49.169   2.949
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.3224 Dev= 2.89% S= 3.08 time= 0.23
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.92

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     776 steps. Energy=    -404.8375837       time=       2.80
 Minus side of path:                     726 steps. Energy=    -404.7786375       time=       1.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -404.8375837 0.83637E-01     -404.7539471 0.24690E-01     -404.7786375   0.738   0.733  19.290   7.517
        *NEW* (Placed in 15)                                    Known (#6)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 10_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 280 RMS= 35.8719 Dev= 22.62% S= 74.25 time= 3.23
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         71
 DNEB run yielded 2 true transition state(s) time=  18.56

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     839 steps. Energy=    -393.2143052       time=       2.18
 Minus side of path:                     864 steps. Energy=    -394.4970001       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2143052  6.0090         -387.2053471  7.2917         -394.4970001   4.462   3.816  45.309   3.200
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     968 steps. Energy=    -390.5899678       time=       3.30
 Minus side of path:                     944 steps. Energy=    -390.0760752       time=       3.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5899678  1.9065         -388.6834714  1.3926         -390.0760752   8.086   5.096  15.360   9.440
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 19 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     20411.    
 decide> The unconnected minima in the chain and their distances are:
    15        2.33     9    10       12.78    18    19        4.46    16    16       26.31     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.7391 Dev= 3.66% S= 2.70 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=  10.90

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     797 steps. Energy=    -404.8375837       time=       2.69
 Minus side of path:                     851 steps. Energy=    -405.0149249       time=       2.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -404.8375837 0.49854         -404.3390481 0.67588         -405.0149249  13.464  13.098   3.235  44.828
        Known (#15)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 10_U and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.3656 Dev= 1.00% S= 13.24 time= 0.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.89

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     894 steps. Energy=    -395.0550421       time=       2.66
 Minus side of path:                     940 steps. Energy=    -397.3809497       time=       3.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0550421  4.1167         -390.9382956  6.4427         -397.3809497  12.953  12.030   4.023  36.042
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 16_U and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1793 Dev= 0.50% S= 4.53 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   5.41

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     877 steps. Energy=    -390.0760752       time=       3.44
 Minus side of path:                     861 steps. Energy=    -397.5309096       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.0760752 0.10791         -389.9681657  7.5627         -397.5309096   5.732   4.729   4.824  30.059
        Known (#19)                                             *NEW* (Placed in 23)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 16_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 30.1748 Dev= 27.04% S= 92.58 time= 2.49
 Following    3 images are candidates for TS:    2    4    6  
 Converged to TS (number of iterations):         71
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         27
 DNEB run yielded 3 true transition state(s) time=  19.30

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     946 steps. Energy=    -394.7990352       time=       2.26
 Minus side of path:                     937 steps. Energy=    -394.9197839       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.7990352 0.34855E-02     -394.7955497 0.12423         -394.9197839   3.934   3.902   2.620  55.338
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     958 steps. Energy=    -394.9197839       time=       2.67
 Minus side of path:                     953 steps. Energy=    -390.2952568       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839  6.1818         -388.7379797  1.5573         -390.2952568   9.282   8.936   2.265  64.010
        Known (#25)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     854 steps. Energy=    -397.5339186       time=       2.91
 Minus side of path:                     866 steps. Energy=    -393.5573797       time=       2.98

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5339186  4.9892         -392.5446905  1.0127         -393.5573797   3.573   3.461  20.773   6.980
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 28 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     16453.    
 decide> The unconnected minima in the chain and their distances are:
    15        2.33     9    10       11.64    23    23       24.46    24    24        6.04     1 
 

 tryconnect> 175-iteration DNEB run for minima 9_U and 15_F using 5 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 175 RMS= 0.6191 Dev= 2.32% S= 3.49 time= 1.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.47

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     775 steps. Energy=    -403.5865482       time=       3.16
 Minus side of path:                     824 steps. Energy=    -404.8375837       time=       3.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.5865482  2.0738         -401.5127673  3.3248         -404.8375837   4.465   3.987  49.145   2.950
        *NEW* (Placed in 29)                                    Known (#15)
 Unconnected minimum 29 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 10_U and 23_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 0.1744 Dev= 0.70% S= 11.76 time= 0.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   8.49

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     940 steps. Energy=    -398.4711865       time=       3.52
 Minus side of path:                     880 steps. Energy=    -397.3809497       time=       3.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.4711865  1.0916         -397.3795872 0.13625E-02     -397.3809497   7.842   7.213   2.981  48.635
        *NEW* (Placed in 30)                                    Known (#22)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 23_U and 24_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 39.8058 Dev= 34.88% S= 67.66 time= 2.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        148
 DNEB run yielded 1 true transition state(s) time=  15.64
 isnewts> transition state is the same as number       14 energy=     -389.9681656618
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     887 steps. Energy=    -397.5309096       time=       2.08
 Minus side of path:                     867 steps. Energy=    -390.0760752       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5309096  7.5627         -389.9681657 0.10791         -390.0760752   5.732   4.729   4.828  30.032
        Known (#23)                                             Known (#19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.6061 Dev= 0.94% S= 6.46 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     962 steps. Energy=    -394.9197839       time=       2.51
 Minus side of path:                     933 steps. Energy=    -383.6532076       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.9197839  11.609         -383.3103390 0.34287         -383.6532076   7.083   6.662   4.562  31.782
        Known (#25)                                             Known (#1)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 30 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     16405.    
 decide> The unconnected minima in the chain and their distances are:
     6        2.66     9    10       25.39    24 
 

 tryconnect> 210-iteration DNEB run for minima 6_F and 9_U using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.2134 Dev= 3.48% S= 4.59 time= 2.04
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  23.26

 tryconnect> 245-iteration DNEB run for minima 10_U and 24_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 299 RMS= 13.9730 Dev= 10.60% S= 30.21 time= 3.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        133
 DNEB run yielded 1 true transition state(s) time=  11.26

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     977 steps. Energy=    -389.6875108       time=       3.52
 Minus side of path:                    1017 steps. Energy=    -389.2456713       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.6875108  1.2215         -388.4659770 0.77969         -389.2456713  35.216  33.986   2.194  66.103
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 32 minima and 22 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     2326.0    
 decide> The unconnected minima in the chain and their distances are:
    15        2.33     9    10       12.03    27    28        7.70    31    32        4.46    26 
 

 tryconnect> 350-iteration DNEB run for minima 9_U and 15_F using 10 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 350 RMS= 0.1824 Dev= 5.40% S= 6.18 time= 5.64
 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=  19.83

 tryconnect> 105-iteration DNEB run for minima 10_U and 27_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.4006 Dev= 0.38% S= 12.17 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=  10.16
 isnewts> transition state is the same as number       19 energy=     -397.3795872215
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     859 steps. Energy=    -397.3809497       time=       3.61
 Minus side of path:                     975 steps. Energy=    -398.4711865       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.3809497 0.13625E-02     -397.3795872  1.0916         -398.4711865   7.842   7.213   2.982  48.623
        Known (#22)                                             Known (#30)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 28_U and 31_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.1141 Dev= 0.56% S= 8.37 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   5.00

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     919 steps. Energy=    -391.6574089       time=       3.60
 Minus side of path:                     978 steps. Energy=    -389.6875108       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6574089  2.9028         -388.7546223 0.93289         -389.6875108   3.250   2.429  36.641   3.957
        *NEW* (Placed in 33)                                    Known (#31)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 26_S and 32_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.1099 Dev= 0.37% S= 4.51 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.43

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     935 steps. Energy=    -390.2952568       time=       3.12
 Minus side of path:                     946 steps. Energy=    -389.2456713       time=       3.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2952568  1.1683         -389.1269128 0.11876         -389.2456713   5.008   4.461  27.359   5.300
        Known (#26)                                             Known (#32)
 Unconnected minimum 32 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 33 minima and 25 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     2359.8    
 decide> The unconnected minima in the chain and their distances are:
     6        2.66     9    10       12.12    28    27        0.95    23    19        8.04    31 
 

 tryconnect> 385-iteration DNEB run for minima 6_F and 9_U using 11 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 385 RMS= 0.1639 Dev= 4.84% S= 5.25 time= 6.94
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.15

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     781 steps. Energy=    -403.5865482       time=       1.81
 Minus side of path:                     778 steps. Energy=    -403.9259044       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -403.5865482  3.8328         -399.7537627  4.1721         -403.9259044   5.425   4.451  29.377   4.936
        Known (#29)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 10_F and 28_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.9821 Dev= 1.25% S= 12.33 time= 0.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.26

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     885 steps. Energy=    -397.5339186       time=       2.24
 Minus side of path:                     856 steps. Energy=    -393.5573797       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5339186  4.0737         -393.4602025 0.97177E-01     -393.5573797   4.045   3.896  29.575   4.903
        Known (#27)                                             Known (#28)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 23_U and 27_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0444 Dev= 0.26% S= 0.95 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.34

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     825 steps. Energy=    -397.5339186       time=       2.03
 Minus side of path:                     841 steps. Energy=    -397.5309096       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5339186 0.18327E-01     -397.5155913 0.15318E-01     -397.5309096   0.977   0.949   5.519  26.274
        Known (#27)                                             Known (#23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 19_U and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.6641 Dev= 0.86% S= 8.88 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.73

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     941 steps. Energy=    -391.4362806       time=       3.52
 Minus side of path:                    1065 steps. Energy=    -392.2853236       time=       4.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.4362806  2.6383         -388.7979508  3.4874         -392.2853236  18.117   8.925   6.594  21.989
        *NEW* (Placed in 34)                                    *NEW* (Placed in 35)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 35 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      3 missing connections, weight=     2531.7    
 decide> The unconnected minima in the chain and their distances are:
    10        1.94    30    30       12.50    23    28        8.30    33 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 30_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0242 Dev= 0.58% S= 1.94 time= 0.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.23

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     887 steps. Energy=    -398.4837657       time=       2.30
 Minus side of path:                     862 steps. Energy=    -398.4711865       time=       2.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.4837657 0.51685E-01     -398.4320807 0.39106E-01     -398.4711865   1.973   1.940  12.204  11.881
        Known (#10)                                             Known (#30)
 Unconnected minimum 30 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 23_U and 30_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.4149 Dev= 0.83% S= 12.65 time= 0.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   6.58
 isnewts> transition state is the same as number       19 energy=     -397.3795872216
 tryconnect> Will not repeat search for TS      1 same as TS     19

 tryconnect> 70-iteration DNEB run for minima 28_U and 33_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3380 Dev= 1.35% S= 8.88 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     889 steps. Energy=    -391.5084522       time=       2.50
 Minus side of path:                     912 steps. Energy=    -397.5339186       time=       2.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.5084522  2.7091         -388.7993179  8.7346         -397.5339186  13.221  10.925  21.899   6.621
        *NEW* (Placed in 36)                                    Known (#27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 36 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     2234.0    
 decide> The unconnected minima in the chain and their distances are:
    30       12.90    27    36        4.43    33 
 

 tryconnect> 105-iteration DNEB run for minima 27_U and 30_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.3499 Dev= 1.13% S= 13.08 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   8.18
 isnewts> transition state is the same as number       19 energy=     -397.3795872216
 tryconnect> Will not repeat search for TS      1 same as TS     19

 tryconnect> 70-iteration DNEB run for minima 33_S and 36_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5858 Dev= 0.85% S= 4.72 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     867 steps. Energy=    -391.6574089       time=       2.01
 Minus side of path:                     834 steps. Energy=    -391.6764232       time=       1.91

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6574089 0.93380E-02     -391.6480709 0.28352E-01     -391.6764232   0.946   0.904   5.945  24.391
        Known (#33)                                             *NEW* (Placed in 37)
 Unconnected minimum 37 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 37 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     2282.6    
 decide> The unconnected minima in the chain and their distances are:
    30       13.00    28    36        4.39    37 
 

 tryconnect> 105-iteration DNEB run for minima 28_U and 30_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 1.0490 Dev= 2.41% S= 13.27 time= 0.47
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.80
 isnewts> transition state is the same as number       27 energy=     -393.4602024945
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     888 steps. Energy=    -397.5339186       time=       2.40
 Minus side of path:                     849 steps. Energy=    -393.5573797       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5339186  4.0737         -393.4602025 0.97177E-01     -393.5573797   4.045   3.896  29.445   4.924
        Known (#27)                                             Known (#28)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 36_U and 37_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.6547 Dev= 1.30% S= 4.69 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   6.99

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     879 steps. Energy=    -392.5332268       time=       3.20
 Minus side of path:                     899 steps. Energy=    -391.6764232       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5332268  1.0724         -391.4608740 0.21555         -391.6764232   7.236   6.926   3.873  37.439
        *NEW* (Placed in 38)                                    Known (#37)
 Unconnected minimum 38 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 38 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     1725.1    
 decide> The unconnected minima in the chain and their distances are:
    10       11.99    38 
 

 tryconnect> 105-iteration DNEB run for minima 10_F and 38_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 1.0895 Dev= 2.12% S= 12.52 time= 0.50
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.66
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 38 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     2054.8    
 decide> The unconnected minima in the chain and their distances are:
    30       12.71    38 
 

 tryconnect> 105-iteration DNEB run for minima 30_F and 38_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 105 RMS= 0.6447 Dev= 1.92% S= 13.19 time= 0.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.01

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     889 steps. Energy=    -398.5074909       time=       3.14
 Minus side of path:                     893 steps. Energy=    -392.5577224       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.5074909  8.3904         -390.1171172  2.4406         -392.5577224  12.687   9.261  28.077   5.164
        *NEW* (Placed in 39)                                    *NEW* (Placed in 40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 40 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     543.04    
 decide> The unconnected minima in the chain and their distances are:
    10        8.13    39    40        1.73    38 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 39_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.4542 Dev= 0.53% S= 8.22 time= 0.22
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.15

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     927 steps. Energy=    -398.4837657       time=       2.45
 Minus side of path:                     869 steps. Energy=    -398.5074909       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.4837657 0.93358         -397.5501898 0.95730         -398.5074909  10.967   8.133   4.237  34.220
        Known (#10)                                             Known (#39)
 Unconnected minimum 39 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 38_S and 40_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0343 Dev= 0.10% S= 1.74 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     893 steps. Energy=    -392.5332268       time=       3.25
 Minus side of path:                     853 steps. Energy=    -392.5577224       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.5332268 0.89334E-01     -392.4438926 0.11383         -392.5577224   1.772   1.731  16.749   8.657
        Known (#38)                                             Known (#40)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  21     -383.6532076 0.34287        -383.3103390  11.609        -394.9197839   7.083   6.662   4.562  31.782
  16     -394.9197839  6.1818        -388.7379797  1.5573        -390.2952568   9.282   8.936   2.265  64.010
  25     -390.2952568  1.1683        -389.1269128 0.11876        -389.2456713   5.008   4.461  27.359   5.300
  22     -389.2456713 0.77969        -388.4659770  1.2215        -389.6875108  35.216  33.986   2.194  66.103
  24     -389.6875108 0.93289        -388.7546223  2.9028        -391.6574089   3.250   2.429  36.641   3.957
  32     -391.6574089 0.93380E-02    -391.6480709 0.28352E-01    -391.6764232   0.946   0.904   5.945  24.391
  34     -391.6764232 0.21555        -391.4608740  1.0724        -392.5332268   7.236   6.926   3.873  37.439
  37     -392.5332268 0.89334E-01    -392.4438926 0.11383        -392.5577224   1.772   1.731  16.749   8.657
  35     -392.5577224  2.4406        -390.1171172  8.3904        -398.5074909  12.687   9.261  28.077   5.164
  36     -398.5074909 0.95730        -397.5501898 0.93358        -398.4837657  10.967   8.133   4.237  34.220
   4     -398.4837657  1.8285        -396.6552478  7.2707        -403.9259044  36.492  33.835   2.119  68.444
  26     -403.9259044  4.1721        -399.7537627  3.8328        -403.5865482   5.425   4.451  29.377   4.936
  18     -403.5865482  2.0738        -401.5127673  3.3248        -404.8375837   4.465   3.987  49.145   2.950
   9     -404.8375837 0.83637E-01    -404.7539471 0.24690E-01    -404.7786375   0.738   0.733  19.290   7.517
   8     -404.7786375  3.3106        -401.4680320  2.0751        -403.5431088   4.436   3.957  49.169   2.949

 Number of TS in the path       =     15
 Number of cycles               =     15

 Elapsed time=                               614.89
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            155064 time=         230.67 %= 37.5
 OPTIM> # of energy+gradient+Hessian calls=      3002 time=          16.15 %=  2.6
