
 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)@comp26.ch.
                 Created on  5/28/12 at 12:42:22 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -390.5175870     RMS force=    0.9703403158E-06
 OPTIM> Final energy  =    -388.4997561     RMS force=    0.9256327552E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     33129.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.12     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.8380 Dev= 4.19% S= 41.24 time= 4.19
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   4.54

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1098 steps. Energy=    -386.7450603       time=       3.52
 Minus side of path:                     938 steps. Energy=    -390.0471823       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.512  23.737   3.876  37.411
        *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=     12208.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     3       16.79     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.3163 Dev= 1.36% S= 22.80 time= 1.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   5.49
 isnewts> transition state is the same as number        1 energy=     -379.6579590616
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1111 steps. Energy=    -386.7450603       time=       4.41
 Minus side of path:                     945 steps. Energy=    -390.0471823       time=       3.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.524  23.746   3.867  37.496
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.3512 Dev= 1.40% S= 19.37 time= 1.34
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1192 steps. Energy=    -390.2996763       time=       4.01
 Minus side of path:                     942 steps. Energy=    -387.1839386       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2996763  11.658         -378.6413026  8.5426         -387.1839386  28.755  25.678   4.080  35.539
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     21250.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     3        8.63     6     6       17.83     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 805 RMS= 0.0364 Dev= 5.19% S= 30.71 time= 27.00
 Following    2 images are candidates for TS:    3   15  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=   7.42
 isnewts> transition state is the same as number        1 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     804 steps. Energy=    -388.1845071       time=       2.41
 Minus side of path:                     839 steps. Energy=    -388.4997561       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071  1.0323         -387.1522007  1.3476         -388.4997561   9.535   8.197   4.518  32.093
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2219 Dev= 0.01% S= 8.64 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     920 steps. Energy=    -387.1839386       time=       3.47
 Minus side of path:                     889 steps. Energy=    -386.7450603       time=       2.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386 0.95658         -386.2273630 0.51770         -386.7450603   8.957   8.634   2.145  67.604
        Known (#6)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1469 Dev= 0.69% S= 20.23 time= 1.31
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.54
 isnewts> transition state is the same as number        3 energy=     -378.6413025865
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     930 steps. Energy=    -387.1839386       time=       2.21
 Minus side of path:                    1191 steps. Energy=    -390.2996763       time=       3.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386  8.5426         -378.6413026  11.658         -390.2996763  28.753  25.678   4.103  35.341
        Known (#6)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     12682.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.67     4     5       19.28     1 
 

 tryconnect> 175-iteration DNEB run for minima 4_U and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 175 RMS= 0.3021 Dev= 0.62% S= 21.17 time= 1.29
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.65
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1693 Dev= 0.28% S= 20.07 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.63

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     970 steps. Energy=    -392.1461810       time=       2.31
 Minus side of path:                     933 steps. Energy=    -391.0459287       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1461810  2.1123         -390.0338463  1.0121         -391.0459287   6.584   6.362   5.851  24.781
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     14507.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.67     4     6       14.91     8     9        5.38     1 
 

 tryconnect> 805-iteration DNEB run for minima 4_U and 7_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.0763 Dev= 4.47% S= 25.54 time= 26.22
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.54
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 140-iteration DNEB run for minima 6_U and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.7480 Dev= 0.84% S= 16.28 time= 0.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.59

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     911 steps. Energy=    -387.1839386       time=       2.21
 Minus side of path:                    1186 steps. Energy=    -390.2799708       time=       4.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386  8.5839         -378.6000195  11.680         -390.2799708  29.045  26.238   4.000  36.251
        Known (#6)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0792 Dev= 0.06% S= 5.40 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     956 steps. Energy=    -390.5175870       time=       3.53
 Minus side of path:                     947 steps. Energy=    -391.0459287       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5175870 0.29057         -390.2270200 0.81891         -391.0459287   6.073   5.378   2.654  54.628
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     20100.    
 decide> The unconnected minima in the chain and their distances are:
     7       25.14    10     3       16.15     8 
 

 tryconnect> 245-iteration DNEB run for minima 7_F and 10_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3991 Dev= 0.87% S= 29.52 time= 2.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   5.56
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 140-iteration DNEB run for minima 3_U and 8_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4296 Dev= 1.04% S= 17.71 time= 0.92
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   4.01
 isnewts> transition state is the same as number        8 energy=     -378.6000194825
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     950 steps. Energy=    -387.1839386       time=       2.25
 Minus side of path:                    1190 steps. Energy=    -390.2799708       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386  8.5839         -378.6000195  11.680         -390.2799708  29.045  26.240   3.985  36.389
        Known (#6)                                              Known (#10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     21055.    
 decide> The unconnected minima in the chain and their distances are:
     7       25.45     3     3       16.59     9 
 

 tryconnect> 245-iteration DNEB run for minima 3_U and 7_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.5186 Dev= 1.23% S= 27.95 time= 2.54
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   7.85

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     940 steps. Energy=    -391.1463113       time=       3.91
 Minus side of path:                     892 steps. Energy=    -386.6286818       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1463113  4.9185         -386.2277654 0.40092         -386.6286818  12.146   9.299  22.454   6.458
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     916 steps. Energy=    -391.1463113       time=       2.69
 Minus side of path:                     787 steps. Energy=    -388.1845071       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.1463113  3.2769         -387.8694426 0.31506         -388.1845071  25.550  24.936   6.025  24.068
        Known (#11)                                             Known (#7)
 Unconnected minimum 11 found its way to F set.

 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= 0.2506 Dev= 0.71% S= 18.12 time= 0.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.59
 isnewts> transition state is the same as number        8 energy=     -378.6000194830
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4417.2    
 decide> The unconnected minima in the chain and their distances are:
    12       16.41     8 
 

 tryconnect> 140-iteration DNEB run for minima 8_S and 12_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 1.7616 Dev= 0.71% S= 18.05 time= 0.90
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.80
 isnewts> transition state is the same as number        3 energy=     -378.6413025864
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     4675.7    
 decide> The unconnected minima in the chain and their distances are:
    12        0.92     3     6       16.72     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0303 Dev= 0.02% S= 0.93 time= 0.24
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   3.37

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     763 steps. Energy=    -386.6286818       time=       2.34
 Minus side of path:                     877 steps. Energy=    -386.7450603       time=       3.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6286818 0.91705E-03     -386.6277648 0.11730         -386.7450603   0.922   0.919  23.067   6.286
        Known (#12)                                             Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 6_F and 9_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1175 Dev= 0.54% S= 18.59 time= 1.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.53

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     835 steps. Energy=    -387.1276173       time=       2.67
 Minus side of path:                     883 steps. Energy=    -387.1839386       time=       3.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1276173 0.31920E-01     -387.0956978 0.88241E-01     -387.1839386   1.664   1.655  14.744   9.834
        *NEW* (Placed in 13)                                    Known (#6)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     3874.9    
 decide> The unconnected minima in the chain and their distances are:
    13       15.71     8 
 

 tryconnect> 140-iteration DNEB run for minima 8_S and 13_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1814 Dev= 0.62% S= 17.09 time= 0.85
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.27
 isnewts> transition state is the same as number        3 energy=     -378.6413025865
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4809.5    
 decide> The unconnected minima in the chain and their distances are:
    12       16.88     9 
 

 tryconnect> 175-iteration DNEB run for minima 9_S and 12_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1648 Dev= 0.65% S= 18.91 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.40

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     941 steps. Energy=    -388.8511090       time=       2.31
 Minus side of path:                     925 steps. Energy=    -391.0459287       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.8511090 0.23590         -388.6152098  2.4307         -391.0459287   4.154   3.651  15.688   9.243
        *NEW* (Placed in 14)                                    Known (#9)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4422.7    
 decide> The unconnected minima in the chain and their distances are:
     6       16.41    14 
 

 tryconnect> 140-iteration DNEB run for minima 6_F and 14_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1662 Dev= 0.70% S= 17.81 time= 0.87
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.79
 isnewts> transition state is the same as number        3 energy=     -378.6413025865
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4441.4    
 decide> The unconnected minima in the chain and their distances are:
     3       16.44    14 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 14_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4339 Dev= 0.68% S= 17.90 time= 0.86
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.99
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     4662.6    
 decide> The unconnected minima in the chain and their distances are:
    12       16.71    14 
 

 tryconnect> 175-iteration DNEB run for minima 12_F and 14_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2573 Dev= 0.95% S= 18.39 time= 1.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.77
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4966.1    
 decide> The unconnected minima in the chain and their distances are:
    12       17.06     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 12_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2086 Dev= 1.69% S= 19.61 time= 1.31
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   4.03
 isnewts> transition state is the same as number        3 energy=     -378.6413025865
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     5112.0    
 decide> The unconnected minima in the chain and their distances are:
    13       17.23    14 
 

 tryconnect> 175-iteration DNEB run for minima 13_F and 14_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1360 Dev= 1.04% S= 19.10 time= 1.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.50
 isnewts> transition state is the same as number        3 energy=     -378.6413025860
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     5418.0    
 decide> The unconnected minima in the chain and their distances are:
    13       17.56     9 
 

 tryconnect> 175-iteration DNEB run for minima 9_S and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1822 Dev= 0.31% S= 19.50 time= 1.37
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   5.22
 isnewts> transition state is the same as number        3 energy=     -378.6413025865
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     5549.3    
 decide> The unconnected minima in the chain and their distances are:
     5       17.70     8 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 8_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1632 Dev= 0.37% S= 18.39 time= 1.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        157
 DNEB run yielded 1 true transition state(s) time=  18.14

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     968 steps. Energy=    -392.1082630       time=       3.22
 Minus side of path:                    1130 steps. Energy=    -390.2996763       time=       4.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1082630  3.1559         -388.9523437  1.3473         -390.2996763  37.360  34.093   8.750  16.571
        *NEW* (Placed in 15)                                    Known (#5)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     6055.5    
 decide> The unconnected minima in the chain and their distances are:
    11       18.23     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 11_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.7350 Dev= 1.00% S= 22.84 time= 1.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.98

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1237 steps. Energy=    -390.2996763       time=       3.59
 Minus side of path:                     974 steps. Energy=    -387.1839386       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2996763  11.770         -378.5291952  8.6547         -387.1839386  31.680  25.692   4.090  35.449
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     6323.3    
 decide> The unconnected minima in the chain and their distances are:
    10       18.49     8 
 

 tryconnect> 175-iteration DNEB run for minima 8_S and 10_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1903 Dev= 0.26% S= 19.09 time= 1.29
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  12.03

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     811 steps. Energy=    -390.2799708       time=       1.74
 Minus side of path:                     849 steps. Energy=    -390.2996763       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2799708 0.65729E-01     -390.2142418 0.85434E-01     -390.2996763   2.153   2.137   7.291  19.888
        Known (#10)                                             Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     6392.7    
 decide> The unconnected minima in the chain and their distances are:
    13       18.56     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 13_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3219 Dev= 0.60% S= 20.88 time= 1.28
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.35
 isnewts> transition state is the same as number        3 energy=     -378.6413025862
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6477.5    
 decide> The unconnected minima in the chain and their distances are:
    11       18.64    14 
 

 tryconnect> 175-iteration DNEB run for minima 11_F and 14_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.5545 Dev= 0.93% S= 22.30 time= 1.29
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     6589.9    
 decide> The unconnected minima in the chain and their distances are:
    11       18.75     8 
 

 tryconnect> 175-iteration DNEB run for minima 8_S and 11_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.5307 Dev= 0.83% S= 22.79 time= 1.41
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   5.44
 isnewts> transition state is the same as number        3 energy=     -378.6413025865
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     6626.2    
 decide> The unconnected minima in the chain and their distances are:
     6       14.91     8 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0541 Dev= 3.47% S= 22.53 time= 26.20
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   8.00
 isnewts> transition state is the same as number        3 energy=     -378.6413025863
 tryconnect> Will not repeat search for TS      1 same as TS      3

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     930 steps. Energy=    -392.2852135       time=       2.56
 Minus side of path:                     942 steps. Energy=    -390.5288099       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2852135  3.8877         -388.3975320  2.1313         -390.5288099   9.794   8.531   5.456  26.578
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     3207.2    
 decide> The unconnected minima in the chain and their distances are:
     6       14.74    16    16        1.49     8 
 

 tryconnect> 140-iteration DNEB run for minima 6_F and 16_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2633 Dev= 0.51% S= 16.10 time= 0.86
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   5.23
 isnewts> transition state is the same as number        3 energy=     -378.6413025865
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> 70-iteration DNEB run for minima 8_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0173 Dev= 0.04% S= 1.50 time= 0.26
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   5.23

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     913 steps. Energy=    -392.2852135       time=       3.25
 Minus side of path:                     927 steps. Energy=    -392.1461810       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2852135 0.14049         -392.1447232 0.14578E-02     -392.1461810   1.498   1.493   3.991  36.335
        Known (#16)                                             Known (#8)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     3741.3    
 decide> The unconnected minima in the chain and their distances are:
    13       15.52    16 
 

 tryconnect> 140-iteration DNEB run for minima 13_F and 16_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2392 Dev= 0.46% S= 16.81 time= 0.88
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   6.17
 isnewts> transition state is the same as number        3 energy=     -378.6413025861
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     3803.8    
 decide> The unconnected minima in the chain and their distances are:
     6       15.61    17 
 

 tryconnect> 140-iteration DNEB run for minima 6_F and 17_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1928 Dev= 1.00% S= 17.10 time= 0.94
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   5.36
 isnewts> transition state is the same as number        8 energy=     -378.6000194816
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4298.3    
 decide> The unconnected minima in the chain and their distances are:
     3       16.26    16 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 16_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1915 Dev= 0.69% S= 17.66 time= 0.86
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.25
 isnewts> transition state is the same as number        8 energy=     -378.6000194828
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     4370.1    
 decide> The unconnected minima in the chain and their distances are:
    13       16.35    17 
 

 tryconnect> 140-iteration DNEB run for minima 13_F and 17_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2424 Dev= 0.73% S= 17.86 time= 0.87
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   5.76
 isnewts> transition state is the same as number        3 energy=     -378.6413025865
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4496.1    
 decide> The unconnected minima in the chain and their distances are:
    12       16.50    16 
 

 tryconnect> 140-iteration DNEB run for minima 12_F and 16_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4945 Dev= 0.85% S= 18.00 time= 0.96
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   5.35
 isnewts> transition state is the same as number        3 energy=     -378.6413025864
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     4692.9    
 decide> The unconnected minima in the chain and their distances are:
     3       16.74    17 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 17_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1988 Dev= 0.48% S= 18.70 time= 1.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.96
 isnewts> transition state is the same as number        1 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     4879.3    
 decide> The unconnected minima in the chain and their distances are:
    12       16.96    17 
 

 tryconnect> 175-iteration DNEB run for minima 12_F and 17_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1800 Dev= 0.63% S= 18.85 time= 1.37
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   5.80
 isnewts> transition state is the same as number        1 energy=     -379.6579590614
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     5884.8    
 decide> The unconnected minima in the chain and their distances are:
     5       18.05    16 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 16_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3283 Dev= 0.29% S= 18.66 time= 1.36
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.65
 isnewts> transition state is the same as number       18 energy=     -390.2142418418
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     839 steps. Energy=    -390.2996763       time=       1.92
 Minus side of path:                     809 steps. Energy=    -390.2799708       time=       1.82

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2996763 0.85434E-01     -390.2142418 0.65729E-01     -390.2799708   2.153   2.137   7.293  19.883
        Known (#5)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     6407.7    
 decide> The unconnected minima in the chain and their distances are:
     6       14.74    16 
 

 tryconnect> 805-iteration DNEB run for minima 6_F and 16_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0914 Dev= 6.68% S= 20.76 time= 26.57
 Following    2 images are candidates for TS:    9   17  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=   7.62
 isnewts> transition state is the same as number        3 energy=     -378.6413025863
 tryconnect> Will not repeat search for TS      1 same as TS      3

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     927 steps. Energy=    -392.2852135       time=       2.35
 Minus side of path:                    1113 steps. Energy=    -390.2799708       time=       3.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.2852135  5.4787         -386.8065540  3.4734         -390.2799708  19.577  18.728   4.702  30.836
        Known (#16)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -390.5175870 0.29057        -390.2270200 0.81891        -391.0459287   6.073   5.378   2.654  54.628
   7     -391.0459287  1.0121        -390.0338463  2.1123        -392.1461810   6.584   6.362   5.851  24.781
  20     -392.1461810 0.14578E-02    -392.1447232 0.14049        -392.2852135   1.498   1.493   3.991  36.335
  22     -392.2852135  5.4787        -386.8065540  3.4734        -390.2799708  19.577  18.728   4.702  30.836
  18     -390.2799708 0.65729E-01    -390.2142418 0.85434E-01    -390.2996763   2.153   2.137   7.291  19.888
   3     -390.2996763  11.658        -378.6413026  8.5426        -387.1839386  28.755  25.678   4.080  35.539
   5     -387.1839386 0.95658        -386.2273630 0.51770        -386.7450603   8.957   8.634   2.145  67.604
  13     -386.7450603 0.11730        -386.6277648 0.91705E-03    -386.6286818   0.922   0.919  23.067   6.286
  11     -386.6286818 0.40092        -386.2277654  4.9185        -391.1463113  12.146   9.299  22.454   6.458
  12     -391.1463113  3.2769        -387.8694426 0.31506        -388.1845071  25.550  24.936   6.025  24.068
   4     -388.1845071  1.0323        -387.1522007  1.3476        -388.4997561   9.535   8.197   4.518  32.093

 Number of TS in the path       =     11
 Number of cycles               =     34

 Elapsed time=                               535.01
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            196449 time=         269.88 %= 50.4
 OPTIM> # of energy+gradient+Hessian calls=      1826 time=           9.08 %=  1.7
