
 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 13: 9:29 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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -380.1934631     RMS force=    0.9683759579E-06
 OPTIM> Final energy  =    -393.5152156     RMS force=    0.9313498148E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.38038E+06
 decide> The unconnected minima in the chain and their distances are:
     2       72.46     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7242371427E-01
 Double-ended search iterations= 735 RMS= 0.0539 Dev= 3.63% S= 85.92 time= 18.92
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        162
 DNEB run yielded 1 true transition state(s) time=  17.22

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1001 steps. Energy=    -384.9821841       time=       2.95
 Minus side of path:                    1020 steps. Energy=    -384.5540878       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9821841  4.0121         -380.9700522  3.5840         -384.5540878  21.089  18.977   2.523  57.476
        *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=    0.17823E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.35     4     3       43.96     1 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 4_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 455 RMS= 0.0967 Dev= 1.32% S= 51.34 time= 7.88
 Following    2 images are candidates for TS:    8   11  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         91
 DNEB run yielded 2 true transition state(s) time=  13.26

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1004 steps. Energy=    -383.8582435       time=       3.34
 Minus side of path:                    1067 steps. Energy=    -387.2712133       time=       3.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8582435  1.5021         -382.3561536  4.9151         -387.2712133  23.974  22.832   2.265  64.018
        *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:                     962 steps. Energy=    -385.1178926       time=       3.15
 Minus side of path:                     910 steps. Energy=    -384.5540878       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1178926 0.58265         -384.5352389 0.18849E-01     -384.5540878   5.093   4.831   5.437  26.667
        *NEW* (Placed in 7)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 455-iteration DNEB run for minima 1_S and 3_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1300625854    
 Double-ended search iterations= 455 RMS= 0.0862 Dev= 5.62% S= 51.12 time= 7.01
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         63
 DNEB run yielded 2 true transition state(s) time=  11.55

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1034 steps. Energy=    -380.1934631       time=       3.51
 Minus side of path:                    1045 steps. Energy=    -385.0473946       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631 0.61441         -379.5790581  5.4683         -385.0473946  19.229  14.885   3.400  42.649
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1094 steps. Energy=    -385.0497739       time=       3.40
 Minus side of path:                    1029 steps. Energy=    -385.0473946       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0497739  1.4302         -383.6196226  1.4278         -385.0473946  38.842  35.315   1.779  81.500
        *NEW* (Placed in 9)                                     Known (#8)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     37770.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29     6     5       27.12     4     3       15.17     9 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 6_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0556 Dev= 1.29% S= 25.23 time= 2.34
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   5.82

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     937 steps. Energy=    -387.2712133       time=       3.14
 Minus side of path:                    1533 steps. Energy=    -390.2546329       time=       7.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133 0.62679E-01     -387.2085347  3.0461         -390.2546329  41.859  41.058   2.262  64.098
        Known (#6)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 4_U and 5_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 280 RMS= 0.6888 Dev= 0.52% S= 28.09 time= 2.95
 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=  18.91

 tryconnect> 140-iteration DNEB run for minima 3_U and 9_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0574 Dev= 0.01% S= 15.21 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.57

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     983 steps. Energy=    -384.9821841       time=       2.55
 Minus side of path:                     978 steps. Energy=    -385.0497739       time=       2.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9821841 0.26184         -384.7203414 0.32943         -385.0497739  15.561  15.174   1.930  75.119
        Known (#3)                                              Known (#9)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     36901.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.37     5     5       27.40     7 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0988 Dev= 0.61% S= 27.51 time= 2.41
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.82
 isnewts> transition state is the same as number        2 energy=     -382.3561536280
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1023 steps. Energy=    -383.8582435       time=       3.35
 Minus side of path:                    1069 steps. Energy=    -387.2712133       time=       3.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8582435  1.5021         -382.3561536  4.9151         -387.2712133  23.974  22.831   2.264  64.049
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 5_U and 7_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 280 RMS= 0.1753 Dev= 0.54% S= 28.74 time= 3.01
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.53
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     68554.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29     6     5       27.12     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 805 RMS= 0.0579 Dev= 4.06% S= 30.51 time= 24.95
 Following    1 images are candidates for TS:   18  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   5.74
 isnewts> transition state is the same as number        6 energy=     -387.2085347169
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1491 steps. Energy=    -390.2546329       time=       5.90
 Minus side of path:                     961 steps. Energy=    -387.2712133       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  3.0461         -387.2085347 0.62679E-01     -387.2712133  41.838  41.039   2.271  63.838
        Known (#10)                                             Known (#6)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 4_S and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.1350 Dev= 5.56% S= 33.26 time= 23.88
 Following    2 images are candidates for TS:   13   18  
 Converged to TS (number of iterations):        119
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=  15.99

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     927 steps. Energy=    -384.3517866       time=       2.15
 Minus side of path:                     943 steps. Energy=    -385.9531449       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.3517866 0.55390E-01     -384.2963967  1.6567         -385.9531449  11.179  11.052   2.308  62.830
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     992 steps. Energy=    -383.8582435       time=       2.31
 Minus side of path:                     947 steps. Energy=    -385.9531449       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8582435 0.28288         -383.5753651  2.3778         -385.9531449  18.300  15.163   3.371  43.011
        Known (#5)                                              Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     43084.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.96    12    11       26.58     7 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 12_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1463 Dev= 0.43% S= 33.26 time= 3.02
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        157
 DNEB run yielded 1 true transition state(s) time=  12.44
 isnewts> transition state is the same as number        2 energy=     -382.3561536345
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 245-iteration DNEB run for minima 7_S and 11_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 245 RMS= 0.1678 Dev= 0.94% S= 27.65 time= 2.26
 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=  20.21
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     43843.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.21    11    11       26.65     4 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 11_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.2509 Dev= 1.47% S= 34.30 time= 2.99
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.74
 isnewts> transition state is the same as number        2 energy=     -382.3561536345
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 245-iteration DNEB run for minima 4_S and 11_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 245 RMS= 2.0417 Dev= 0.24% S= 27.68 time= 2.25
 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=  16.27
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     69519.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.37     5    12       33.28     7 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0568 Dev= 5.82% S= 36.26 time= 24.18
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.69

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     984 steps. Energy=    -387.2712133       time=       2.25
 Minus side of path:                     997 steps. Energy=    -386.7471328       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  1.6650         -385.6062354  1.1409         -386.7471328  16.645  15.819   1.730  83.822
        Known (#6)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 7_S and 12_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.1675 Dev= 0.95% S= 35.11 time= 3.72
 Following    1 images are candidates for TS:    6  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.81
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     62822.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.34    13    11       26.58     7 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 13_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1359 Dev= 1.14% S= 32.22 time= 3.03
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):        119
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=  11.40
 isnewts> transition state is the same as number        6 energy=     -387.2085347170
 tryconnect> Will not repeat search for TS      1 same as TS      6
 isnewts> transition state is the same as number       12 energy=     -385.6062354273
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1026 steps. Energy=    -387.2712133       time=       2.42
 Minus side of path:                    1011 steps. Energy=    -386.7471328       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  1.6650         -385.6062354  1.1409         -386.7471328  16.659  15.827   1.741  83.290
        Known (#6)                                              Known (#13)
 Connection established between members of the U set.

 tryconnect> 805-iteration DNEB run for minima 7_S and 11_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.2573 Dev= 8.61% S= 34.76 time= 23.64
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):        145
 DNEB run yielded 1 true transition state(s) time=  11.47
 isnewts> transition state is the same as number       10 energy=     -384.2963967252
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     927 steps. Energy=    -385.9531449       time=       2.07
 Minus side of path:                     954 steps. Energy=    -384.3517866       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9531449  1.6567         -384.2963967 0.55390E-01     -384.3517866  11.179  11.052   2.307  62.859
        Known (#12)                                             Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     86270.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.96    12    12       33.52     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 12_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0827 Dev= 5.70% S= 48.16 time= 24.21
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   4.11
 isnewts> transition state is the same as number       12 energy=     -385.6062354271
 tryconnect> Will not repeat search for TS      1 same as TS     12

 tryconnect> 350-iteration DNEB run for minima 4_S and 12_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 350 RMS= 0.0627 Dev= 1.40% S= 35.39 time= 4.54
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  37.84
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     87686.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.21    11    11       26.65     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 11_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0446 Dev= 4.08% S= 45.33 time= 24.06
 Following    1 images are candidates for TS:   17  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.47
 isnewts> transition state is the same as number        2 energy=     -382.3561536347
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 805-iteration DNEB run for minima 4_S and 11_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0776 Dev= 6.97% S= 32.79 time= 23.44
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=   8.96
 isnewts> transition state is the same as number       10 energy=     -384.2963967251
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     91650.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.34    13    11       34.52     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 13_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1847482869E-01
 Double-ended search iterations= 805 RMS= 0.0519 Dev= 5.65% S= 41.92 time= 24.41
 Following    2 images are candidates for TS:   11   20  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   7.49
 isnewts> transition state is the same as number        6 energy=     -387.2085347169
 tryconnect> Will not repeat search for TS      1 same as TS      6
 isnewts> transition state is the same as number       12 energy=     -385.6062354274
 tryconnect> Will not repeat search for TS      2 same as TS     12

 tryconnect> 350-iteration DNEB run for minima 3_S and 11_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 350 RMS= 0.1277 Dev= 0.41% S= 36.61 time= 4.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   5.32
 isnewts> transition state is the same as number        1 energy=     -380.9700522366
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1001 steps. Energy=    -384.9821841       time=       2.25
 Minus side of path:                     995 steps. Energy=    -384.5540878       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9821841  4.0121         -380.9700522  3.5840         -384.5540878  21.089  18.978   2.503  57.922
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     91781.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.11     7 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 7_S using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 455 RMS= 0.1624 Dev= 1.05% S= 52.11 time= 7.64
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.98
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 13 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=    0.13672E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.72    10     5       27.40     7 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 10_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0640 Dev= 2.31% S= 52.35 time= 8.02
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.69

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1598 steps. Energy=    -390.2546329       time=       5.52
 Minus side of path:                    1021 steps. Energy=    -393.5152156       time=       2.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  2.4415         -387.8130961  5.7021         -393.5152156  48.988  45.778   2.687  53.959
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 5_F and 7_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0265 Dev= 4.95% S= 35.48 time= 23.83
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.37
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     48458.    
 decide> The unconnected minima in the chain and their distances are:
     5       36.46     3 
 

 tryconnect> 350-iteration DNEB run for minima 3_S and 5_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 350 RMS= 0.1168 Dev= 0.98% S= 38.14 time= 4.48
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.89
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     51061.    
 decide> The unconnected minima in the chain and their distances are:
    13       37.10     4 
 

 tryconnect> 385-iteration DNEB run for minima 4_S and 13_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 952 RMS= 1.9383 Dev= 1.25% S= 152.23 time= 13.33
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):        203
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  34.06

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     933 steps. Energy=    -372.7934382       time=       2.05
 Minus side of path:                    1059 steps. Energy=    -373.9034596       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -372.7934382  3.4149         -369.3785186  4.5249         -373.9034596  28.087  14.274   4.177  34.716
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     53461.    
 decide> The unconnected minima in the chain and their distances are:
    13       37.67     7 
 

 tryconnect> 385-iteration DNEB run for minima 7_S and 13_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 747 RMS= 3.4404 Dev= 2.62% S= 155.74 time= 10.46
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):        138
 Converged to TS (number of iterations):        142
 DNEB run yielded 2 true transition state(s) time=  24.57

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     945 steps. Energy=    -373.9760118       time=       2.12
 Minus side of path:                     961 steps. Energy=    -373.9760118       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -373.9760118  2.0841         -371.8919125  2.0841         -373.9760118   4.534   3.053  72.350   2.004
        *NEW* (Placed in 16)                                    Known (#16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     974 steps. Energy=    -386.6942110       time=       2.27
 Minus side of path:                    1004 steps. Energy=    -387.8298198       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6942110  1.2391         -385.4551491  2.3747         -387.8298198  19.994  16.986   2.758  52.567
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     64672.    
 decide> The unconnected minima in the chain and their distances are:
    12       40.14     3 
 

 tryconnect> 420-iteration DNEB run for minima 3_S and 12_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 420 RMS= 0.0966 Dev= 1.22% S= 42.96 time= 6.43
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):        103
 DNEB run yielded 2 true transition state(s) time=  11.72

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     950 steps. Energy=    -386.4572398       time=       2.08
 Minus side of path:                     959 steps. Energy=    -384.5540878       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.4572398  3.4338         -383.0234556  1.5306         -384.5540878  10.629   8.947   7.073  20.500
        *NEW* (Placed in 19)                                    Known (#4)
 Unconnected minimum 19 found its way to S set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     933 steps. Energy=    -384.6978864       time=       2.08
 Minus side of path:                    1008 steps. Energy=    -385.1178926       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6978864 0.66702E-01     -384.6311848 0.48671         -385.1178926  23.344  23.091   2.532  57.272
        *NEW* (Placed in 20)                                    Known (#7)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     3471.1    
 decide> The unconnected minima in the chain and their distances are:
    11       15.14    20 
 

 tryconnect> 140-iteration DNEB run for minima 11_F and 20_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.5436 Dev= 1.75% S= 15.68 time= 0.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        175
 DNEB run yielded 1 true transition state(s) time=  12.45

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     960 steps. Energy=    -385.9531449       time=       2.19
 Minus side of path:                     962 steps. Energy=    -389.0025805       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9531449 0.39897         -385.5541789  3.4484         -389.0025805  14.708  14.146   4.009  36.169
        Known (#12)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     3743.6    
 decide> The unconnected minima in the chain and their distances are:
    12       15.53    20 
 

 tryconnect> 140-iteration DNEB run for minima 12_F and 20_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.3579 Dev= 0.71% S= 16.07 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        209
 DNEB run yielded 1 true transition state(s) time=  14.27

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     928 steps. Energy=    -384.6978864       time=       2.07
 Minus side of path:                     927 steps. Energy=    -386.5279522       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6978864 0.82713         -383.8707603  2.6572         -386.5279522  18.473  18.022   4.018  36.087
        Known (#20)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     2799.3    
 decide> The unconnected minima in the chain and their distances are:
    21       14.09    22 
 

 tryconnect> 140-iteration DNEB run for minima 21_F and 22_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.5558 Dev= 0.84% S= 14.74 time= 0.82
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   5.59

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     842 steps. Energy=    -386.5260922       time=       1.80
 Minus side of path:                    1033 steps. Energy=    -386.7594442       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5260922 0.25453E-01     -386.5006387 0.25881         -386.7594442   7.705   6.799   8.004  18.116
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     896.92    
 decide> The unconnected minima in the chain and their distances are:
    21        9.64    24    23        0.84    22 
 

 tryconnect> 70-iteration DNEB run for minima 21_F and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 1.2136 Dev= 4.93% S= 9.82 time= 0.25
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   6.55

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     877 steps. Energy=    -384.7694893       time=       1.94
 Minus side of path:                     925 steps. Energy=    -386.7594442       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7694893 0.97410E-01     -384.6720795  2.0874         -386.7594442  14.846  14.170   4.780  30.337
        *NEW* (Placed in 25)                                    Known (#24)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 22_S and 23_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0050 Dev= 0.01% S= 0.84 time= 0.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.24

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     835 steps. Energy=    -386.5279522       time=       1.78
 Minus side of path:                     807 steps. Energy=    -386.5260922       time=       1.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5279522 0.13925E-01     -386.5140268 0.12065E-01     -386.5260922   0.847   0.841   5.012  28.929
        Known (#22)                                             Known (#23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 25 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     1399.8    
 decide> The unconnected minima in the chain and their distances are:
    21       11.19    25 
 

 tryconnect> 105-iteration DNEB run for minima 21_F and 25_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.3690 Dev= 0.16% S= 11.36 time= 0.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.02
 isnewts> transition state is the same as number       25 energy=     -384.6720794990
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     928 steps. Energy=    -384.7694893       time=       2.12
 Minus side of path:                     920 steps. Energy=    -386.7594442       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.7694893 0.97410E-01     -384.6720795  2.0874         -386.7594442  14.846  14.170   4.799  30.214
        Known (#25)                                             Known (#24)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     1792.6    
 decide> The unconnected minima in the chain and their distances are:
    21        9.64    24 
 

 tryconnect> 770-iteration DNEB run for minima 21_F and 24_S using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 770 RMS= 0.0399 Dev= 5.70% S= 13.56 time= 22.78
 Following    2 images are candidates for TS:    1   14  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   5.54

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     865 steps. Energy=    -389.0025805       time=       1.88
 Minus side of path:                     867 steps. Energy=    -389.0289095       time=       1.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.0025805 0.97971E-02     -388.9927835 0.36126E-01     -389.0289095   0.704   0.690   9.280  15.625
        Known (#21)                                             *NEW* (Placed in 26)
 Unconnected minimum 26 found its way to F set.

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     921 steps. Energy=    -386.7594442       time=       2.08
 Minus side of path:                     927 steps. Energy=    -389.0289095       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7594442  2.0239         -384.7355263  4.2934         -389.0289095  16.680   9.527   8.582  16.897
        Known (#24)                                             Known (#26)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -380.1934631 0.61441        -379.5790581  5.4683        -385.0473946  19.229  14.885   3.400  42.649
   5     -385.0473946  1.4278        -383.6196226  1.4302        -385.0497739  38.842  35.315   1.779  81.500
   7     -385.0497739 0.32943        -384.7203414 0.26184        -384.9821841  15.561  15.174   1.930  75.119
   1     -384.9821841  4.0121        -380.9700522  3.5840        -384.5540878  21.089  18.977   2.523  57.476
   3     -384.5540878 0.18849E-01    -384.5352389 0.58265        -385.1178926   5.093   4.831   5.437  26.667
  21     -385.1178926 0.48671        -384.6311848 0.66702E-01    -384.6978864  23.344  23.091   2.532  57.272
  23     -384.6978864 0.82713        -383.8707603  2.6572        -386.5279522  18.473  18.022   4.018  36.087
  26     -386.5279522 0.13925E-01    -386.5140268 0.12065E-01    -386.5260922   0.847   0.841   5.012  28.929
  24     -386.5260922 0.25453E-01    -386.5006387 0.25881        -386.7594442   7.705   6.799   8.004  18.116
  29     -386.7594442  2.0239        -384.7355263  4.2934        -389.0289095  16.680   9.527   8.582  16.897
  28     -389.0289095 0.36126E-01    -388.9927835 0.97971E-02    -389.0025805   0.704   0.690   9.280  15.625
  22     -389.0025805  3.4484        -385.5541789 0.39897        -385.9531449  14.708  14.146   4.009  36.169
  11     -385.9531449  2.3778        -383.5753651 0.28288        -383.8582435  18.300  15.163   3.371  43.011
   2     -383.8582435  1.5021        -382.3561536  4.9151        -387.2712133  23.974  22.832   2.265  64.018
   6     -387.2712133 0.62679E-01    -387.2085347  3.0461        -390.2546329  41.859  41.058   2.262  64.098
  16     -390.2546329  2.4415        -387.8130961  5.7021        -393.5152156  48.988  45.778   2.687  53.959

 Number of TS in the path       =     16
 Number of cycles               =     24

 Elapsed time=                               981.22
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            398882 time=         498.00 %= 50.8
 OPTIM> # of energy+gradient+Hessian calls=      5434 time=          22.09 %=  2.3
