
 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)@comp32.ch.
                 Created on  5/28/12 at 12:56:37 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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -394.1455389     RMS force=    0.9094437648E-06
 OPTIM> Final energy  =    -386.2961324     RMS force=    0.9288106084E-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=     31375.    
 decide> The unconnected minima in the chain and their distances are:
     2       31.54     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= 0.0538 Dev= 0.80% S= 35.34 time= 4.32
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   4.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1148 steps. Energy=    -391.6898575       time=       4.23
 Minus side of path:                     933 steps. Energy=    -386.3634860       time=       3.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6898575  5.9194         -385.7704785 0.59301         -386.3634860  21.967  19.281   1.997  72.614
        *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=     19841.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.24     4     3       27.07     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2381 Dev= 0.01% S= 2.24 time= 0.27
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   6.17

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     911 steps. Energy=    -386.3634860       time=       3.18
 Minus side of path:                     886 steps. Energy=    -386.2961324       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.3634860 0.68166E-01     -386.2953203 0.81214E-03     -386.2961324   2.240   2.237   3.564  40.690
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1288 Dev= 1.36% S= 31.39 time= 3.50
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   5.67

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     899 steps. Energy=    -393.2137112       time=       2.42
 Minus side of path:                    1014 steps. Energy=    -394.1455389       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2137112  4.2033         -389.0104323  5.1351         -394.1455389  26.612  17.590   9.162  15.826
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     6312.2    
 decide> The unconnected minima in the chain and their distances are:
     3       18.48     5 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 5_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0815 Dev= 0.16% S= 18.84 time= 1.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.37

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     967 steps. Energy=    -393.4543733       time=       3.76
 Minus side of path:                     927 steps. Energy=    -391.6898575       time=       4.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4543733  3.6350         -389.8193486  1.8705         -391.6898575  12.574  11.232   3.037  47.738
        *NEW* (Placed in 6)                                     Known (#3)
 Unconnected minimum 6 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1626.5    
 decide> The unconnected minima in the chain and their distances are:
     6       11.76     5 
 

 tryconnect> 105-iteration DNEB run for minima 5_S and 6_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2052 Dev= 0.07% S= 11.95 time= 0.58
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.73
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3253.0    
 decide> The unconnected minima in the chain and their distances are:
     6       11.76     5 
 

 tryconnect> 805-iteration DNEB run for minima 5_S and 6_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0287 Dev= 5.05% S= 17.87 time= 28.63
 Following    3 images are candidates for TS:    4   19   23  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         17
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time=  34.06

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     912 steps. Energy=    -393.6713289       time=       2.83
 Minus side of path:                    1047 steps. Energy=    -394.1615709       time=       3.75

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.6713289 0.57211         -393.0992161  1.0624         -394.1615709  19.261  17.256   3.692  39.275
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1043 steps. Energy=    -394.0293264       time=       2.92
 Minus side of path:                     967 steps. Energy=    -394.0263727       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0293264 0.60869         -393.4206351 0.60574         -394.0263727  20.962  17.627   2.779  52.176
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     298.36    
 decide> The unconnected minima in the chain and their distances are:
     6        6.14    10     9        1.42     8     7        4.00     5 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0872 Dev= 0.03% S= 6.21 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        226
 DNEB run yielded 1 true transition state(s) time=  20.65

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     845 steps. Energy=    -393.9720031       time=       3.08
 Minus side of path:                     900 steps. Energy=    -395.2316802       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9720031 0.62570E-02     -393.9657461  1.2659         -395.2316802   2.534   2.478  10.841  13.375
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0705 Dev= 0.02% S= 1.43 time= 0.27
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   5.20

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     889 steps. Energy=    -394.1615709       time=       2.92
 Minus side of path:                     913 steps. Energy=    -394.2377114       time=       3.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.90696E-01     -394.0708749 0.16684         -394.2377114   6.523   6.099   3.262  44.446
        Known (#8)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1317 Dev= 0.11% S= 4.04 time= 0.30
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.88

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     890 steps. Energy=    -393.2137112       time=       2.45
 Minus side of path:                     933 steps. Energy=    -393.6713289       time=       3.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.2137112 0.50773E-01     -393.1629377 0.50839         -393.6713289   4.386   3.998  17.973   8.068
        Known (#5)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     164.51    
 decide> The unconnected minima in the chain and their distances are:
     6        5.30    11    11        2.14    10     9        1.42     8 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1101 Dev= 0.07% S= 5.36 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   5.17

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     863 steps. Energy=    -393.9720031       time=       2.55
 Minus side of path:                     830 steps. Energy=    -393.8642519       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9720031 0.11815         -393.8538513 0.10401E-01     -393.8642519   2.268   2.245   2.920  49.666
        Known (#11)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0175 Dev= 0.03% S= 2.14 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.43

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     880 steps. Energy=    -394.0263727       time=       3.08
 Minus side of path:                     831 steps. Energy=    -393.9720031       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0263727 0.68077E-01     -393.9582958 0.13707E-01     -393.9720031   2.141   2.138   2.015  71.973
        Known (#10)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 8_S and 9_U using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0222 Dev= 0.36% S= 1.45 time= 0.55
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    3  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   7.23
 isnewts> transition state is the same as number        8 energy=     -394.0708748594
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     897 steps. Energy=    -394.1615709       time=       2.25
 Minus side of path:                     864 steps. Energy=    -394.2377114       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1615709 0.90696E-01     -394.0708749 0.16684         -394.2377114   6.523   6.099   3.262  44.447
        Known (#8)                                              Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     79.365    
 decide> The unconnected minima in the chain and their distances are:
     6        4.14    14     9        1.42     8 
 

 tryconnect> 70-iteration DNEB run for minima 6_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0627 Dev= 0.06% S= 4.19 time= 0.27
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.45

 tryconnect> 210-iteration DNEB run for minima 8_S and 9_U using 6 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.0084 Dev= 2.31% S= 1.54 time= 1.93
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    6  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   4.83
 isnewts> transition state is the same as number        8 energy=     -394.0708748594
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     429.60    
 decide> The unconnected minima in the chain and their distances are:
     6        4.14    14     9        6.60    13 
 

 tryconnect> 315-iteration DNEB run for minima 6_F and 14_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1367 Dev= 3.66% S= 4.81 time= 4.39
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     880 steps. Energy=    -393.4543733       time=       2.60
 Minus side of path:                     921 steps. Energy=    -394.8625192       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4543733 0.10466E-02     -393.4533267  1.4092         -394.8625192   3.547   3.432   3.699  39.200
        Known (#6)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0534 Dev= 0.02% S= 6.62 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   4.87
 isnewts> transition state is the same as number        8 energy=     -394.0708748590
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     686.92    
 decide> The unconnected minima in the chain and their distances are:
    15        4.81    14     9        6.60    13 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0895 Dev= 0.08% S= 4.89 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.13

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     902 steps. Energy=    -395.0576814       time=       2.80
 Minus side of path:                     832 steps. Energy=    -393.8642519       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0576814  1.2059         -393.8517518 0.12500E-01     -393.8642519   2.692   2.593  10.528  13.773
        *NEW* (Placed in 16)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 525-iteration DNEB run for minima 9_U and 13_S using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 525 RMS= 0.0043 Dev= 4.96% S= 7.54 time= 11.90
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.64
 isnewts> transition state is the same as number        8 energy=     -394.0708748593
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     902.17    
 decide> The unconnected minima in the chain and their distances are:
    15        3.37    16     9        6.60    13 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2161 Dev= 0.05% S= 3.41 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.48

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     867 steps. Energy=    -395.0576814       time=       2.47
 Minus side of path:                     872 steps. Energy=    -394.8625192       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0576814 0.24877         -394.8089132 0.53606E-01     -394.8625192   3.451   3.373  30.338   4.780
        Known (#16)                                             Known (#15)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 9_F and 13_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.0060 Dev= 4.89% S= 7.57 time= 27.82
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.84
 isnewts> transition state is the same as number        8 energy=     -394.0708748594
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     2375.8    
 decide> The unconnected minima in the chain and their distances are:
    15       13.34     5 
 

 tryconnect> 140-iteration DNEB run for minima 5_S and 15_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0904 Dev= 0.11% S= 13.69 time= 0.91
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   5.86

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     954 steps. Energy=    -395.3334504       time=       2.48
 Minus side of path:                    1031 steps. Energy=    -394.1615709       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.3334504  1.7262         -393.6072940 0.55428         -394.1615709  11.425   6.913   3.035  47.776
        *NEW* (Placed in 17)                                    Known (#8)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     297.27    
 decide> The unconnected minima in the chain and their distances are:
     9        6.67    17 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1116 Dev= 0.19% S= 6.76 time= 0.27
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.91

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     882 steps. Energy=    -394.5948442       time=       3.22
 Minus side of path:                     848 steps. Energy=    -394.1615709       time=       2.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5948442 0.62557         -393.9692774 0.19229         -394.1615709   3.766   3.681   6.606  21.949
        *NEW* (Placed in 18)                                    Known (#8)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     40.177    
 decide> The unconnected minima in the chain and their distances are:
     9        3.42    18 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0587 Dev= 0.18% S= 3.46 time= 0.28
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     943 steps. Energy=    -394.0293264       time=       2.40
 Minus side of path:                    1158 steps. Energy=    -395.0993779       time=       3.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0293264 0.15636         -393.8729712  1.2264         -395.0993779  10.591   9.850   2.025  71.609
        Known (#9)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     80.353    
 decide> The unconnected minima in the chain and their distances are:
     9        3.42    18 
 

 tryconnect> 245-iteration DNEB run for minima 9_F and 18_S using 7 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0167 Dev= 1.25% S= 4.00 time= 2.62
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   2.90
 isnewts> transition state is the same as number       17 energy=     -393.9692774053
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     905 steps. Energy=    -394.5948442       time=       2.41
 Minus side of path:                     882 steps. Energy=    -394.1615709       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.5948442 0.62557         -393.9692774 0.19229         -394.1615709   3.766   3.681   6.605  21.952
        Known (#18)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     120.53    
 decide> The unconnected minima in the chain and their distances are:
     9        3.42    18 
 

 tryconnect> 490-iteration DNEB run for minima 9_F and 18_S using 14 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.3994903209    
 Double-ended search iterations= 490 RMS= 0.0163 Dev= 5.17% S= 5.05 time= 10.27
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.91
 isnewts> transition state is the same as number       17 energy=     -393.9692774054
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     594.54    
 decide> The unconnected minima in the chain and their distances are:
     9        6.67    17 
 

 tryconnect> 525-iteration DNEB run for minima 9_F and 17_S using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 525 RMS= 0.0177 Dev= 4.63% S= 10.07 time= 11.95
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   3.04
 isnewts> transition state is the same as number       17 energy=     -393.9692774054
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     749.60    
 decide> The unconnected minima in the chain and their distances are:
    19        9.08    18 
 

 tryconnect> 70-iteration DNEB run for minima 18_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6010 Dev= 0.04% S= 9.10 time= 0.29
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     889 steps. Energy=    -395.0993779       time=       2.69
 Minus side of path:                     847 steps. Energy=    -394.5948442       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0993779 0.51166         -394.5877141 0.71301E-02     -394.5948442   9.230   9.084   2.968  48.846
        Known (#19)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -394.1455389  5.1351        -389.0104323  4.2033        -393.2137112  26.612  17.590   9.162  15.826
   9     -393.2137112 0.50773E-01    -393.1629377 0.50839        -393.6713289   4.386   3.998  17.973   8.068
   5     -393.6713289 0.57211        -393.0992161  1.0624        -394.1615709  19.261  17.256   3.692  39.275
  17     -394.1615709 0.19229        -393.9692774 0.62557        -394.5948442   3.766   3.681   6.606  21.949
  20     -394.5948442 0.71301E-02    -394.5877141 0.51166        -395.0993779   9.230   9.084   2.968  48.846
  18     -395.0993779  1.2264        -393.8729712 0.15636        -394.0293264  10.591   9.850   2.025  71.609
   6     -394.0293264 0.60869        -393.4206351 0.60574        -394.0263727  20.962  17.627   2.779  52.176
  11     -394.0263727 0.68077E-01    -393.9582958 0.13707E-01    -393.9720031   2.141   2.138   2.015  71.973
  10     -393.9720031 0.11815        -393.8538513 0.10401E-01    -393.8642519   2.268   2.245   2.920  49.666
  14     -393.8642519 0.12500E-01    -393.8517518  1.2059        -395.0576814   2.692   2.593  10.528  13.773
  15     -395.0576814 0.24877        -394.8089132 0.53606E-01    -394.8625192   3.451   3.373  30.338   4.780
  13     -394.8625192  1.4092        -393.4533267 0.10466E-02    -393.4543733   3.547   3.432   3.699  39.200
   4     -393.4543733  3.6350        -389.8193486  1.8705        -391.6898575  12.574  11.232   3.037  47.738
   1     -391.6898575  5.9194        -385.7704785 0.59301        -386.3634860  21.967  19.281   1.997  72.614
   2     -386.3634860 0.68166E-01    -386.2953203 0.81214E-03    -386.2961324   2.240   2.237   3.564  40.690

 Number of TS in the path       =     15
 Number of cycles               =     18

 Elapsed time=                               427.00
 OPTIM> # of energy calls=                        340 time=           0.49 %=  0.1
 OPTIM> # of energy+gradient calls=            141772 time=         207.94 %= 48.7
 OPTIM> # of energy+gradient+Hessian calls=      1648 time=           8.74 %=  2.0
