
 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)@comp25.ch.
                 Created on  5/28/12 at 13:12:23 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=    -390.5175870     RMS force=    0.9703403158E-06
 OPTIM> Final energy  =    -388.4997561     RMS force=    0.9256327552E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

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

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 315 RMS= 0.2477 Dev= 3.06% S= 39.65 time= 4.15
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   5.10

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1088 steps. Energy=    -386.7450603       time=       4.42
 Minus side of path:                     938 steps. Energy=    -390.0471823       time=       3.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.512  23.737   3.876  37.413
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     12208.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     3       16.79     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.3575 Dev= 1.19% S= 22.33 time= 1.30
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.34
 isnewts> transition state is the same as number        1 energy=     -379.6579590616
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1116 steps. Energy=    -386.7450603       time=       3.21
 Minus side of path:                     934 steps. Energy=    -390.0471823       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  7.0871         -379.6579591  10.389         -390.0471823  28.519  23.742   3.862  37.545
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 3_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.1972 Dev= 1.63% S= 19.41 time= 1.26
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     951 steps. Energy=    -387.1839386       time=       2.38
 Minus side of path:                    1190 steps. Energy=    -390.2996763       time=       3.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386  8.5426         -378.6413026  11.658         -390.2996763  28.751  25.674   4.098  35.387
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     21250.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.55     4     3        8.63     5     5       17.83     1 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_U using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.1507 Dev= 6.41% S= 29.18 time= 26.60
 Following    2 images are candidates for TS:    3   15  
 Converged to TS (number of iterations):         23
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=   7.70
 isnewts> transition state is the same as number        1 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     836 steps. Energy=    -388.4997561       time=       2.07
 Minus side of path:                     789 steps. Energy=    -388.1845071       time=       2.36

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

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0824 Dev= 0.02% S= 8.64 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     929 steps. Energy=    -387.1839386       time=       3.00
 Minus side of path:                     892 steps. Energy=    -386.7450603       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386 0.95658         -386.2273630 0.51770         -386.7450603   8.957   8.634   2.145  67.604
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.4991 Dev= 0.51% S= 19.68 time= 1.28
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   7.36

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     963 steps. Energy=    -390.5224825       time=       2.53
 Minus side of path:                     904 steps. Energy=    -393.8247294       time=       2.11

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5224825 0.81480         -389.7076791  4.1171         -393.8247294   4.250   3.403  18.715   7.748
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     10160.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.67     4     5       10.26     9     8       15.27     1 
 

 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      6.446089162    
 Double-ended search iterations= 175 RMS= 0.3201 Dev= 0.21% S= 20.85 time= 1.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.18
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 105-iteration DNEB run for minima 5_U and 9_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.3400 Dev= 0.62% S= 11.84 time= 0.45
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        200
 DNEB run yielded 1 true transition state(s) time=  17.70

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     931 steps. Energy=    -390.4914212       time=       2.16
 Minus side of path:                     954 steps. Energy=    -393.8247294       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.4914212 0.40135         -390.0900751  3.7347         -393.8247294   8.272   3.432  15.696   9.238
        *NEW* (Placed in 10)                                    Known (#9)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 8_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 140 RMS= 1.2946 Dev= 1.47% S= 29.51 time= 0.81
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   4.86

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     951 steps. Energy=    -391.8123731       time=       2.24
 Minus side of path:                     957 steps. Energy=    -391.0459287       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8123731  5.0505         -386.7618713  4.2841         -391.0459287  17.542  14.533  22.672   6.396
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     15485.    
 decide> The unconnected minima in the chain and their distances are:
     7       17.67     4     5       10.06    10     8       14.85    12    12        5.38     1 
 

 tryconnect> 805-iteration DNEB run for minima 4_U and 7_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 805 RMS= 0.0675 Dev= 9.99% S= 27.63 time= 25.80
 Following    2 images are candidates for TS:   10   16  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=   7.19
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     885 steps. Energy=    -388.1845071       time=       2.01
 Minus side of path:                     813 steps. Energy=    -384.5014592       time=       1.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1845071  3.7835         -384.4010462 0.10041         -384.5014592  11.914  11.060   8.497  17.065
        Known (#7)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 10_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.2967 Dev= 0.36% S= 11.61 time= 0.46
 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=  31.44

 tryconnect> 140-iteration DNEB run for minima 8_U and 12_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.6101 Dev= 2.39% S= 28.63 time= 0.81
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.46

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     916 steps. Energy=    -391.8123731       time=       2.08
 Minus side of path:                     901 steps. Energy=    -390.3820845       time=       2.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.8123731  1.8134         -389.9989553 0.38313         -390.3820845   7.907   7.740  13.944  10.399
        Known (#11)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0658 Dev= 0.06% S= 5.40 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.21

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     955 steps. Energy=    -390.5175870       time=       2.25
 Minus side of path:                     945 steps. Energy=    -391.0459287       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5175870 0.29057         -390.2270200 0.81891         -391.0459287   6.073   5.378   2.654  54.629
        Known (#1)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     8272.6    
 decide> The unconnected minima in the chain and their distances are:
    13       15.48     4     3       16.59    12 
 

 tryconnect> 140-iteration DNEB run for minima 4_U and 13_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 1.2175 Dev= 0.82% S= 17.19 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.34
 isnewts> transition state is the same as number        1 energy=     -379.6579590618
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 140-iteration DNEB run for minima 3_U and 12_S using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 1.0382 Dev= 0.93% S= 18.04 time= 0.82
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   4.35

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     925 steps. Energy=    -387.1839386       time=       2.11
 Minus side of path:                    1186 steps. Energy=    -390.2799708       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386  8.5839         -378.6000195  11.680         -390.2799708  29.042  26.236   3.993  36.313
        Known (#5)                                              *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     12089.    
 decide> The unconnected minima in the chain and their distances are:
    13       15.48     4     5       16.72    12 
 

 tryconnect> 805-iteration DNEB run for minima 4_U and 13_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0161 Dev= 4.93% S= 23.48 time= 25.53
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.68
 isnewts> transition state is the same as number        1 energy=     -379.6579590616
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 175-iteration DNEB run for minima 5_U and 12_S using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.2372 Dev= 0.62% S= 18.24 time= 1.25
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.88

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     940 steps. Energy=    -386.9985784       time=       2.16
 Minus side of path:                     901 steps. Energy=    -390.5885242       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9985784 0.78043         -386.2181481  4.3704         -390.5885242   5.703   3.943   9.459  15.329
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     12638.    
 decide> The unconnected minima in the chain and their distances are:
    13       21.22     3     5        3.20    17    16       14.51    12 
 

 tryconnect> 210-iteration DNEB run for minima 3_U and 13_F using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0524 Dev= 0.29% S= 21.65 time= 1.79
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   4.19

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     744 steps. Energy=    -384.5014592       time=       1.53
 Minus side of path:                     870 steps. Energy=    -385.1132277       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5014592 0.30377E-02     -384.4984215 0.61481         -385.1132277   5.343   5.247   8.099  17.904
        Known (#13)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3832 Dev= 0.22% S= 3.50 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.67

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     903 steps. Energy=    -387.1839386       time=       2.03
 Minus side of path:                     962 steps. Energy=    -390.5885242       time=       2.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1839386 0.50554         -386.6783964  3.9101         -390.5885242   7.488   3.198  20.069   7.225
        Known (#5)                                              Known (#17)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 12_S and 16_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.2239 Dev= 0.91% S= 15.68 time= 0.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.59

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1106 steps. Energy=    -391.2464149       time=       2.86
 Minus side of path:                     975 steps. Energy=    -391.0459287       time=       2.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.2464149  10.938         -380.3086487  10.737         -391.0459287  26.152  14.895   6.197  23.397
        *NEW* (Placed in 19)                                    Known (#12)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      3 missing connections, weight=     3412.9    
 decide> The unconnected minima in the chain and their distances are:
    18       13.55     4    17        9.73     9     8        1.90    19 
 

 tryconnect> 140-iteration DNEB run for minima 4_U and 18_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.1979 Dev= 0.41% S= 14.78 time= 0.80
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.48
 isnewts> transition state is the same as number        1 energy=     -379.6579590617
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 9_U and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.0100 Dev= 0.78% S= 10.86 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.45

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     950 steps. Energy=    -390.5885242       time=       2.20
 Minus side of path:                     950 steps. Energy=    -393.8247294       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5885242 0.21958         -390.3689463  3.4558         -393.8247294  11.090   9.729  18.777   7.722
        Known (#17)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 19_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2292 Dev= 0.39% S= 2.17 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.75

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     967 steps. Energy=    -390.5224825       time=       2.28
 Minus side of path:                     971 steps. Energy=    -391.2464149       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5224825 0.84330         -389.6791856  1.5672         -391.2464149   2.410   1.902  77.358   1.874
        Known (#8)                                              Known (#19)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     4970.4    
 decide> The unconnected minima in the chain and their distances are:
    18       13.55     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 18_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 805 RMS= 0.0676 Dev= 8.03% S= 21.67 time= 25.54
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   2.77
 isnewts> transition state is the same as number        1 energy=     -379.6579590615
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     7463.1    
 decide> The unconnected minima in the chain and their distances are:
    18       19.54     3 
 

 tryconnect> 175-iteration DNEB run for minima 3_S and 18_F using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2893 Dev= 0.04% S= 19.75 time= 1.26
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.64

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     923 steps. Energy=    -386.7450603       time=       2.12
 Minus side of path:                     803 steps. Energy=    -385.1132277       time=       1.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.7450603  1.7346         -385.0104294 0.10280         -385.1132277  20.146  19.552   5.184  27.968
        Known (#3)                                              Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -390.5175870 0.29057        -390.2270200 0.81891        -391.0459287   6.073   5.378   2.654  54.629
  16     -391.0459287  10.737        -380.3086487  10.938        -391.2464149  26.152  14.895   6.197  23.397
  18     -391.2464149  1.5672        -389.6791856 0.84330        -390.5224825   2.410   1.902  77.358   1.874
   6     -390.5224825 0.81480        -389.7076791  4.1171        -393.8247294   4.250   3.403  18.715   7.748
  17     -393.8247294  3.4558        -390.3689463 0.21958        -390.5885242  11.090   9.729  18.777   7.722
  15     -390.5885242  3.9101        -386.6783964 0.50554        -387.1839386   7.488   3.198  20.069   7.225
   5     -387.1839386 0.95658        -386.2273630 0.51770        -386.7450603   8.957   8.634   2.145  67.604
  19     -386.7450603  1.7346        -385.0104294 0.10280        -385.1132277  20.146  19.552   5.184  27.968
  14     -385.1132277 0.61481        -384.4984215 0.30377E-02    -384.5014592   5.343   5.247   8.099  17.904
   9     -384.5014592 0.10041        -384.4010462  3.7835        -388.1845071  11.914  11.060   8.497  17.065
   4     -388.1845071  1.0323        -387.1522007  1.3476        -388.4997561   9.535   8.197   4.518  32.093

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

 Elapsed time=                               361.71
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            152788 time=         206.80 %= 57.2
 OPTIM> # of energy+gradient+Hessian calls=      1208 time=           5.23 %=  1.4
