
 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)@comp15.ch.
                 Created on  5/28/12 at 13:13:16 by user: wales       

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

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

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

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

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

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

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

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


 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=    -388.7877538     RMS force=    0.9570138384E-06
 OPTIM> Final energy  =    -381.1071125     RMS force=    0.9892965902E-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=     97309.    
 decide> The unconnected minima in the chain and their distances are:
     2       46.00     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 2_F using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0551 Dev= 2.69% S= 55.31 time= 7.04
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=   8.54

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1794 steps. Energy=    -397.5213862       time=       7.05
 Minus side of path:                    1017 steps. Energy=    -385.2637368       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5213862  12.836         -384.6856012 0.57814         -385.2637368  62.227  47.178   1.899  76.337
        *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:                    1092 steps. Energy=    -385.7848306       time=       2.57
 Minus side of path:                    1043 steps. Energy=    -381.3226583       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7848306  6.8574         -378.9274267  2.3952         -381.3226583  37.533  34.240   1.735  83.590
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     25056.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     6     5       29.24     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= 0.0265 Dev= 0.34% S= 3.57 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.84

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1007 steps. Energy=    -381.1604994       time=       2.20
 Minus side of path:                    1003 steps. Energy=    -381.2537041       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1604994 0.16828E-01     -381.1436711 0.11003         -381.2537041   1.036   1.033  39.662   3.656
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 5_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1282 Dev= 1.56% S= 32.51 time= 2.76
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         93
 Converged to TS (number of iterations):        107
 DNEB run yielded 2 true transition state(s) time=  14.89
 isnewts> transition state is the same as number        1 energy=     -384.6856012194
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -384.6856012194
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1063 steps. Energy=    -385.2637368       time=       2.46
 Minus side of path:                    1792 steps. Energy=    -397.5213862       time=       7.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2637368 0.57814         -384.6856012  12.836         -397.5213862  62.188  47.104   1.895  76.519
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     35469.    
 decide> The unconnected minima in the chain and their distances are:
     2        3.56     6     5       29.91     4     4       20.51     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 6_U using 8 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7174272199    
 Double-ended search iterations= 280 RMS= 0.0077 Dev= 3.15% S= 4.01 time= 2.57
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     977 steps. Energy=    -381.1071125       time=       2.09
 Minus side of path:                    1022 steps. Energy=    -381.2003065       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1071125 0.16836E-01     -381.0902763 0.11003         -381.2003065   1.037   1.034  39.544   3.667
        Known (#2)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 4_U and 5_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1042 Dev= 1.92% S= 31.98 time= 2.70
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.42

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1175 steps. Energy=    -385.2811510       time=       2.96
 Minus side of path:                    1030 steps. Energy=    -386.6922620       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2811510  2.6563         -382.6248774  4.0674         -386.6922620  31.503  29.592   2.252  64.373
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 4_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.1048 Dev= 0.37% S= 21.06 time= 1.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   6.94

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1014 steps. Energy=    -388.2900369       time=       2.37
 Minus side of path:                     991 steps. Energy=    -389.1847253       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2900369  2.2656         -386.0244013  3.1603         -389.1847253  14.227  11.595   3.598  40.298
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     10687.    
 decide> The unconnected minima in the chain and their distances are:
     9        3.27     6     5       10.32    11    10       21.22     1 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 9_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0210 Dev= 0.16% S= 3.27 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.36

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     990 steps. Energy=    -381.2537041       time=       2.13
 Minus side of path:                    1016 steps. Energy=    -381.2003065       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.464
        Known (#8)                                              Known (#9)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 11_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1562 Dev= 0.29% S= 10.66 time= 0.39
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.93

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     986 steps. Energy=    -386.6922620       time=       2.16
 Minus side of path:                     974 steps. Energy=    -386.1359640       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6922620  3.1679         -383.5243304  2.6116         -386.1359640   6.116   5.349  35.441   4.091
        Known (#11)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 10_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0934 Dev= 0.19% S= 21.77 time= 1.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.57
 isnewts> transition state is the same as number        7 energy=     -386.0244012536
 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:                     991 steps. Energy=    -388.2708209       time=       2.27
 Minus side of path:                    1016 steps. Energy=    -389.1847253       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2708209  2.2464         -386.0244013  3.1603         -389.1847253  13.615  11.927   3.471  41.769
        *NEW* (Placed in 15)                                    Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     15850.    
 decide> The unconnected minima in the chain and their distances are:
     9        3.27     6     5        8.63    14    11       24.74     1 
 

 tryconnect> 245-iteration DNEB run for minima 6_U and 9_F using 7 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0131 Dev= 0.84% S= 3.48 time= 1.97
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.00
 isnewts> transition state is the same as number        8 energy=     -381.1972191804
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1007 steps. Energy=    -381.2537041       time=       2.20
 Minus side of path:                    1003 steps. Energy=    -381.2003065       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.2537041 0.56485E-01     -381.1972192 0.30873E-02     -381.2003065   2.379   2.365   2.359  61.466
        Known (#8)                                              Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 14_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0578 Dev= 0.07% S= 8.64 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     971 steps. Energy=    -385.8015074       time=       2.09
 Minus side of path:                     974 steps. Energy=    -385.8539327       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8015074 0.28327E-01     -385.7731806 0.80752E-01     -385.8539327   1.597   1.563   9.338  15.528
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 11_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1386 Dev= 1.08% S= 26.89 time= 2.13
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     937 steps. Energy=    -388.0136400       time=       2.03
 Minus side of path:                     940 steps. Energy=    -387.9854648       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0136400 0.88488E-01     -387.9251521 0.60313E-01     -387.9854648   1.299   1.283   3.387  42.813
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      5 missing connections, weight=     12410.    
 decide> The unconnected minima in the chain and their distances are:
     9        3.27     6     5        1.40    16    17        7.67    14    11       21.75    19    18       11.61     1 
 

 tryconnect> 490-iteration DNEB run for minima 6_U and 9_F using 14 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 490 RMS= 0.0039 Dev= 5.82% S= 4.14 time= 7.81
 Following    2 images are candidates for TS:   11   14  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   6.03
 isnewts> transition state is the same as number        8 energy=     -381.1972191791
 tryconnect> Will not repeat search for TS      2 same as TS      8

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     970 steps. Energy=    -381.3226583       time=       2.06
 Minus side of path:                     992 steps. Energy=    -381.2537041       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.3226583 0.87218E-01     -381.2354402 0.18264E-01     -381.2537041   5.134   5.096   1.787  81.120
        Known (#6)                                              Known (#8)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_F and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0172 Dev= 0.07% S= 1.40 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.37

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     958 steps. Energy=    -385.7848306       time=       2.05
 Minus side of path:                     968 steps. Energy=    -385.8015074       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7848306 0.10034E-01     -385.7747969 0.26711E-01     -385.8015074   1.402   1.399   2.537  57.161
        Known (#5)                                              Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 14_U and 17_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0305 Dev= 0.06% S= 7.68 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.65

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     981 steps. Energy=    -386.1359640       time=       2.14
 Minus side of path:                     926 steps. Energy=    -385.8539327       time=       1.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1359640 0.29201         -385.8439537 0.99789E-02     -385.8539327   7.752   7.669   1.860  77.946
        Known (#14)                                             Known (#17)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 11_F and 19_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0865 Dev= 0.30% S= 22.33 time= 1.55
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     954 steps. Energy=    -387.9854648       time=       2.10
 Minus side of path:                     984 steps. Energy=    -389.5006533       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.9854648 0.23756         -387.7479082  1.7527         -389.5006533  11.897  11.020   2.425  59.788
        Known (#19)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 18_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4024 Dev= 0.36% S= 12.43 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.22

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1543 steps. Energy=    -397.5213862       time=       5.26
 Minus side of path:                     969 steps. Energy=    -388.0136400       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.5213862  9.9303         -387.5911142 0.42253         -388.0136400  45.932  41.994   2.223  65.221
        Known (#3)                                              Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     1866.1    
 decide> The unconnected minima in the chain and their distances are:
    10        1.19     4    19       12.31     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 10_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0130 Dev= 0.12% S= 1.19 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.45

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                    1015 steps. Energy=    -385.2811510       time=       2.26
 Minus side of path:                    1028 steps. Energy=    -385.2637368       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2811510 0.22216E-01     -385.2589349 0.48018E-02     -385.2637368   1.191   1.190   2.715  53.411
        Known (#10)                                             Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 19_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.2327 Dev= 0.30% S= 13.11 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   6.02
 isnewts> transition state is the same as number       18 energy=     -387.5911142354
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     966 steps. Energy=    -388.0136400       time=       2.14
 Minus side of path:                    1537 steps. Energy=    -397.5213862       time=       5.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0136400 0.42253         -387.5911142  9.9303         -397.5213862  45.915  41.978   2.220  65.311
        Known (#18)                                             Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     3132.2    
 decide> The unconnected minima in the chain and their distances are:
    18       11.61     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 18_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 805 RMS= 0.0117 Dev= 4.92% S= 17.49 time= 23.05
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.67
 isnewts> transition state is the same as number        7 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     3728.8    
 decide> The unconnected minima in the chain and their distances are:
    19       12.31     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 19_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.2110 Dev= 5.32% S= 17.47 time= 23.03
 Following    2 images are candidates for TS:    7   23  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   7.54
 isnewts> transition state is the same as number        7 energy=     -386.0244012536
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number       13 energy=     -387.9251520907
 tryconnect> Try the path again for ts      2 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:                     956 steps. Energy=    -388.0136400       time=       2.10
 Minus side of path:                     942 steps. Energy=    -387.9854648       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0136400 0.88488E-01     -387.9251521 0.60313E-01     -387.9854648   1.299   1.283   3.387  42.810
        Known (#18)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     6200.0    
 decide> The unconnected minima in the chain and their distances are:
    20       18.37     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 20_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.2809 Dev= 0.80% S= 20.27 time= 1.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.67

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     955 steps. Energy=    -388.4225296       time=       2.10
 Minus side of path:                     944 steps. Energy=    -386.3326824       time=       2.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4225296  3.9986         -384.4239610  1.9087         -386.3326824  11.258  10.487   2.844  50.977
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     1546.6    
 decide> The unconnected minima in the chain and their distances are:
    18       11.44    22    21        3.71     1 
 

 tryconnect> 105-iteration DNEB run for minima 18_F and 22_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1098 Dev= 0.05% S= 11.70 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.09

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     956 steps. Energy=    -388.0136400       time=       2.10
 Minus side of path:                    1005 steps. Energy=    -389.5872080       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0136400 0.38044         -387.6332019  1.9540         -389.5872080  13.267  11.913   2.589  56.007
        Known (#18)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 21_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0404 Dev= 0.20% S= 3.72 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   2.87

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     956 steps. Energy=    -388.7877538       time=       2.10
 Minus side of path:                     905 steps. Energy=    -388.4225296       time=       1.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.7877538 0.37724         -388.4105178 0.12012E-01     -388.4225296   3.828   3.715   3.704  39.152
        Known (#1)                                              Known (#21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     1632.4    
 decide> The unconnected minima in the chain and their distances are:
    18       11.77    21 
 

 tryconnect> 105-iteration DNEB run for minima 18_F and 21_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1843 Dev= 0.37% S= 12.54 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=   8.97

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1031 steps. Energy=    -388.2520314       time=       2.38
 Minus side of path:                     963 steps. Energy=    -388.0136400       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2520314 0.68592         -387.5661101 0.44753         -388.0136400  21.018  19.068   3.164  45.827
        *NEW* (Placed in 24)                                    Known (#18)
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 24 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     1772.2    
 decide> The unconnected minima in the chain and their distances are:
    19       12.10    22 
 

 tryconnect> 105-iteration DNEB run for minima 19_F and 22_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2311 Dev= 0.15% S= 12.37 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   6.29

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     965 steps. Energy=    -389.5006533       time=       2.14
 Minus side of path:                     962 steps. Energy=    -389.5872080       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5006533 0.23239E-01     -389.4774145 0.10979         -389.5872080   3.293   3.274   2.667  54.373
        Known (#20)                                             Known (#23)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 24 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     1863.1    
 decide> The unconnected minima in the chain and their distances are:
    19       12.30    21 
 

 tryconnect> 105-iteration DNEB run for minima 19_F and 21_S using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3070 Dev= 0.42% S= 13.18 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   5.85
 isnewts> transition state is the same as number       18 energy=     -387.5911142354
 tryconnect> Will not repeat search for TS      1 same as TS     18
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 24 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     2990.7    
 decide> The unconnected minima in the chain and their distances are:
    18       11.44    22 
 

 tryconnect> 805-iteration DNEB run for minima 18_F and 22_S using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.0499 Dev= 4.83% S= 14.60 time= 22.94
 Following    2 images are candidates for TS:    9   19  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=   6.25
 isnewts> transition state is the same as number       23 energy=     -387.6332018692
 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:                     958 steps. Energy=    -388.0136400       time=       2.11
 Minus side of path:                     997 steps. Energy=    -389.5872080       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0136400 0.38044         -387.6332019  1.9540         -389.5872080  13.268  11.913   2.596  55.849
        Known (#18)                                             Known (#23)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     988 steps. Energy=    -389.5006533       time=       2.23
 Minus side of path:                     935 steps. Energy=    -386.3326824       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.5006533  3.7403         -385.7603486 0.57233         -386.3326824  17.239  15.997   3.156  45.940
        Known (#20)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  24     -388.7877538 0.37724        -388.4105178 0.12012E-01    -388.4225296   3.828   3.715   3.704  39.152
  22     -388.4225296  3.9986        -384.4239610  1.9087        -386.3326824  11.258  10.487   2.844  50.977
  28     -386.3326824 0.57233        -385.7603486  3.7403        -389.5006533  17.239  15.997   3.156  45.940
  17     -389.5006533  1.7527        -387.7479082 0.23756        -387.9854648  11.897  11.020   2.425  59.788
  13     -387.9854648 0.60313E-01    -387.9251521 0.88488E-01    -388.0136400   1.299   1.283   3.387  42.813
  18     -388.0136400 0.42253        -387.5911142  9.9303        -397.5213862  45.932  41.994   2.223  65.221
   1     -397.5213862  12.836        -384.6856012 0.57814        -385.2637368  62.227  47.178   1.899  76.337
  19     -385.2637368 0.48018E-02    -385.2589349 0.22216E-01    -385.2811510   1.191   1.190   2.715  53.411
   6     -385.2811510  2.6563        -382.6248774  4.0674        -386.6922620  31.503  29.592   2.252  64.373
   9     -386.6922620  3.1679        -383.5243304  2.6116        -386.1359640   6.116   5.349  35.441   4.091
  16     -386.1359640 0.29201        -385.8439537 0.99789E-02    -385.8539327   7.752   7.669   1.860  77.946
  12     -385.8539327 0.80752E-01    -385.7731806 0.28327E-01    -385.8015074   1.597   1.563   9.338  15.528
  15     -385.8015074 0.26711E-01    -385.7747969 0.10034E-01    -385.7848306   1.402   1.399   2.537  57.161
   2     -385.7848306  6.8574        -378.9274267  2.3952        -381.3226583  37.533  34.240   1.735  83.590
  14     -381.3226583 0.87218E-01    -381.2354402 0.18264E-01    -381.2537041   5.134   5.096   1.787  81.120
   8     -381.2537041 0.56485E-01    -381.1972192 0.30873E-02    -381.2003065   2.379   2.365   2.359  61.464
   5     -381.2003065 0.11003        -381.0902763 0.16836E-01    -381.1071125   1.037   1.034  39.544   3.667

 Number of TS in the path       =     17
 Number of cycles               =     15

 Elapsed time=                               390.38
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            179031 time=         210.58 %= 53.9
 OPTIM> # of energy+gradient+Hessian calls=      1364 time=           4.83 %=  1.2
