
 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)@comp19.ch.
                 Created on  5/28/12 at 13:12:19 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 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>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -389.1268325     RMS force=    0.9524973494E-06
 OPTIM> Final energy  =    -393.7903615     RMS force=    0.8939806970E-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=     18744.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.6563 Dev= 2.17% S= 29.87 time= 2.52
 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=  20.82
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     37489.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.1847 Dev= 4.66% S= 35.86 time= 26.89
 Following    3 images are candidates for TS:    6    9   15  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         62
 DNEB run yielded 3 true transition state(s) time=  20.20

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1074 steps. Energy=    -392.1280303       time=       4.65
 Minus side of path:                     943 steps. Energy=    -388.9251328       time=       3.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1280303  5.6021         -386.5259641  2.3992         -388.9251328  25.573  22.032   4.032  35.966
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     872 steps. Energy=    -392.1280303       time=       2.39
 Minus side of path:                     929 steps. Energy=    -392.6910093       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1280303 0.31097         -391.8170643 0.87395         -392.6910093   3.677   3.446   8.008  18.106
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     950 steps. Energy=    -393.7895183       time=       3.96
 Minus side of path:                    1024 steps. Energy=    -399.6840546       time=       3.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7895183 0.74294         -393.0465785  6.6375         -399.6840546  29.451  27.284   1.965  73.783
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     7193.0    
 decide> The unconnected minima in the chain and their distances are:
     2        3.48     6     7       19.24     4     4        3.18     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0134 Dev= 0.07% S= 3.48 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.89

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     906 steps. Energy=    -393.7903615       time=       2.68
 Minus side of path:                     886 steps. Energy=    -393.7895183       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7903615 0.36557E-01     -393.7538042 0.35714E-01     -393.7895183   3.548   3.480   2.242  64.679
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 4_U and 7_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.3512 Dev= 1.24% S= 20.73 time= 1.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   7.38
 isnewts> transition state is the same as number        1 energy=     -386.5259641265
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1084 steps. Energy=    -392.1280303       time=       3.11
 Minus side of path:                     960 steps. Energy=    -388.9251328       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1280303  5.6021         -386.5259641  2.3992         -388.9251328  25.593  22.038   4.008  36.180
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2161 Dev= 0.28% S= 3.22 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.58

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     910 steps. Energy=    -388.9251328       time=       2.20
 Minus side of path:                     902 steps. Energy=    -389.1268325       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9251328 0.14893         -388.7762058 0.35063         -389.1268325   3.316   3.180   6.804  21.312
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     7434.7    
 decide> The unconnected minima in the chain and their distances are:
     7       19.52     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 7_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.2917 Dev= 2.55% S= 20.93 time= 1.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   5.57

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     926 steps. Energy=    -389.9177144       time=       2.20
 Minus side of path:                     934 steps. Energy=    -389.1268325       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9177144  5.2090         -384.7087123  4.4181         -389.1268325  15.090  13.381   8.638  16.787
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3907.7    
 decide> The unconnected minima in the chain and their distances are:
     7       15.75     8 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 8_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2450 Dev= 0.27% S= 16.67 time= 0.80
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.56

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     947 steps. Energy=    -393.4402301       time=       2.27
 Minus side of path:                     909 steps. Energy=    -392.6910093       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4402301  1.2789         -392.1613484 0.52966         -392.6910093   5.499   5.311  14.316  10.129
        *NEW* (Placed in 9)                                     Known (#5)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7815.4    
 decide> The unconnected minima in the chain and their distances are:
     7       15.75     8 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 8_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 805 RMS= 0.0383 Dev= 5.07% S= 21.66 time= 26.00
 Following    2 images are candidates for TS:    5   22  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         38
 DNEB run yielded 2 true transition state(s) time=  10.10
 isnewts> transition state is the same as number        8 energy=     -392.1613484022
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     943 steps. Energy=    -399.1685508       time=       2.28
 Minus side of path:                     828 steps. Energy=    -398.4972629       time=       1.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.1685508 0.67833         -398.4902217 0.70411E-02     -398.4972629   8.717   8.348   4.104  35.329
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     927 steps. Energy=    -393.4402301       time=       2.16
 Minus side of path:                     927 steps. Energy=    -392.6910093       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4402301  1.2789         -392.1613484 0.52966         -392.6910093   5.499   5.311  14.231  10.189
        Known (#9)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     902.89    
 decide> The unconnected minima in the chain and their distances are:
     7        4.62    11    10        9.30     8 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2442 Dev= 0.26% S= 4.77 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   3.95

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     936 steps. Energy=    -399.6840546       time=       2.18
 Minus side of path:                     841 steps. Energy=    -398.4972629       time=       1.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.6840546  1.1898         -398.4942498 0.30131E-02     -398.4972629   5.076   4.617   9.247  15.681
        Known (#7)                                              Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 10_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2068 Dev= 0.62% S= 9.50 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     941 steps. Energy=    -389.9177144       time=       2.20
 Minus side of path:                     980 steps. Energy=    -392.3908418       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9177144 0.35882         -389.5588976  2.8319         -392.3908418  14.288  13.478   2.444  59.328
        Known (#8)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1608.9    
 decide> The unconnected minima in the chain and their distances are:
    10        9.30     8 
 

 tryconnect> 735-iteration DNEB run for minima 8_S and 10_F using 21 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 735 RMS= 0.0254 Dev= 5.49% S= 14.64 time= 21.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.93
 isnewts> transition state is the same as number       12 energy=     -389.5588976426
 tryconnect> Try the path again for ts      1 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:                     928 steps. Energy=    -389.9177144       time=       2.16
 Minus side of path:                     982 steps. Energy=    -392.3908418       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9177144 0.35882         -389.5588976  2.8319         -392.3908418  14.287  13.478   2.442  59.368
        Known (#8)                                              Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2391.9    
 decide> The unconnected minima in the chain and their distances are:
    11       13.37     8 
 

 tryconnect> 140-iteration DNEB run for minima 8_S and 11_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2034 Dev= 1.20% S= 14.44 time= 0.80
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.01
 isnewts> transition state is the same as number        8 energy=     -392.1613484024
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2413.4    
 decide> The unconnected minima in the chain and their distances are:
    10        9.30     8 
 

 tryconnect> 805-iteration DNEB run for minima 8_S and 10_F using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0358 Dev= 4.92% S= 14.53 time= 26.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.00
 isnewts> transition state is the same as number       12 energy=     -389.5588976429
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3196.7    
 decide> The unconnected minima in the chain and their distances are:
    10       14.73     4 
 

 tryconnect> 140-iteration DNEB run for minima 4_S and 10_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.2525 Dev= 1.27% S= 15.48 time= 0.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        113
 DNEB run yielded 1 true transition state(s) time=   7.82

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     987 steps. Energy=    -389.9177144       time=       2.39
 Minus side of path:                     958 steps. Energy=    -388.9973449       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9177144  1.1836         -388.7340794 0.26327         -388.9973449  17.923  16.896   4.686  30.940
        Known (#8)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3624.3    
 decide> The unconnected minima in the chain and their distances are:
    10       15.36     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.3698 Dev= 0.88% S= 16.17 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.89
 isnewts> transition state is the same as number        6 energy=     -388.7762058162
 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:                     912 steps. Energy=    -388.9251328       time=       2.08
 Minus side of path:                     901 steps. Energy=    -389.1268325       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9251328 0.14893         -388.7762058 0.35063         -389.1268325   3.316   3.180   6.804  21.310
        Known (#4)                                              Known (#1)
 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      5 steps with      1 missing connections, weight=     4783.9    
 decide> The unconnected minima in the chain and their distances are:
    11       13.37     8 
 

 tryconnect> 805-iteration DNEB run for minima 8_S and 11_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 805 RMS= 0.0698 Dev= 4.93% S= 19.16 time= 26.09
 Following    2 images are candidates for TS:    2   22  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         36
 DNEB run yielded 2 true transition state(s) time=   6.99
 isnewts> transition state is the same as number       12 energy=     -389.5588976428
 tryconnect> Will not repeat search for TS      1 same as TS     12
 isnewts> transition state is the same as number        9 energy=     -398.4902217481
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     825 steps. Energy=    -398.4972629       time=       1.80
 Minus side of path:                     954 steps. Energy=    -399.1685508       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.4972629 0.70411E-02     -398.4902217 0.67833         -399.1685508   8.717   8.348   4.104  35.331
        Known (#11)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5448.2    
 decide> The unconnected minima in the chain and their distances are:
    11       17.60     4 
 

 tryconnect> 175-iteration DNEB run for minima 4_S and 11_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.2622 Dev= 2.00% S= 18.85 time= 1.24
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   5.84
 isnewts> transition state is the same as number        1 energy=     -386.5259641265
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     5515.2    
 decide> The unconnected minima in the chain and their distances are:
    10       17.67    13 
 

 tryconnect> 175-iteration DNEB run for minima 10_F and 13_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4241 Dev= 0.59% S= 18.80 time= 1.25
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.82

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     962 steps. Energy=    -388.9812491       time=       2.26
 Minus side of path:                    1363 steps. Energy=    -399.2344565       time=       4.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9812491 0.58053         -388.4007235  10.834         -399.2344565  24.904  18.964   4.361  33.251
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     115.48    
 decide> The unconnected minima in the chain and their distances are:
    10        1.59    15    14        4.81    13 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0497 Dev= 0.05% S= 1.60 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.16

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     851 steps. Energy=    -399.1685508       time=       1.90
 Minus side of path:                     877 steps. Energy=    -399.2344565       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.1685508 0.12987E-01     -399.1555638 0.78893E-01     -399.2344565   1.600   1.593   3.966  36.559
        Known (#10)                                             Known (#15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0265 Dev= 0.01% S= 4.81 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.53

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     960 steps. Energy=    -388.9812491       time=       2.25
 Minus side of path:                     946 steps. Energy=    -388.9973449       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9812491 0.11542E-01     -388.9697074 0.27638E-01     -388.9973449   4.849   4.812   2.296  63.150
        Known (#14)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -389.1268325  4.4181        -384.7087123  5.2090        -389.9177144  15.090  13.381   8.638  16.787
  14     -389.9177144  1.1836        -388.7340794 0.26327        -388.9973449  17.923  16.896   4.686  30.940
  19     -388.9973449 0.27638E-01    -388.9697074 0.11542E-01    -388.9812491   4.849   4.812   2.296  63.150
  17     -388.9812491 0.58053        -388.4007235  10.834        -399.2344565  24.904  18.964   4.361  33.251
  18     -399.2344565 0.78893E-01    -399.1555638 0.12987E-01    -399.1685508   1.600   1.593   3.966  36.559
   9     -399.1685508 0.67833        -398.4902217 0.70411E-02    -398.4972629   8.717   8.348   4.104  35.329
  11     -398.4972629 0.30131E-02    -398.4942498  1.1898        -399.6840546   5.076   4.617   9.247  15.681
   3     -399.6840546  6.6375        -393.0465785 0.74294        -393.7895183  29.451  27.284   1.965  73.783
   4     -393.7895183 0.35714E-01    -393.7538042 0.36557E-01    -393.7903615   3.548   3.480   2.242  64.679

 Number of TS in the path       =      9
 Number of cycles               =     16

 Elapsed time=                               363.39
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            158282 time=         216.16 %= 59.5
 OPTIM> # of energy+gradient+Hessian calls=      1188 time=           5.40 %=  1.5
