
 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)@comp35.ch.
                 Created on  5/28/12 at 12:54:35 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -366.7851496     RMS force=    0.8055963618E-06
 OPTIM> Final energy  =    -391.6057956     RMS force=    0.8782856708E-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=    0.12862E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.48     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1678.326308    
 Double-ended search iterations= 1136 RMS= 78.1224 Dev= 2.60% S= 120.97 time= 26.14
 Following    5 images are candidates for TS:    1    4    7   11   13  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):         92
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):        153
 Converged to TS (number of iterations):        111
 DNEB run yielded 5 true transition state(s) time=  64.58
 tryconnect> Transition state with energy     -364.3802083     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy     -367.8743554     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy     -360.8090616     ignored, amide cis-trans isomerisation detected

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     985 steps. Energy=    -369.6271347       time=       3.27
 Minus side of path:                     948 steps. Energy=    -366.7851496       time=       3.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -369.6271347  3.4852         -366.1419413 0.64321         -366.7851496   8.600   7.818  26.999   5.371
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     981 steps. Energy=    -375.3044601       time=       3.14
 Minus side of path:                    1037 steps. Energy=    -374.5862406       time=       3.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.3044601  3.1179         -372.1865940  2.3996         -374.5862406   7.109   5.761  21.523   6.737
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.13641E+06
 decide> The unconnected minima in the chain and their distances are:
     2       51.48     3 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 3_S using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1678.326308    
 Double-ended search iterations= 993 RMS= 47.5863 Dev= 3.93% S= 160.96 time= 22.67
 Following    4 images are candidates for TS:    3    9   11   13  
 Converged to TS (number of iterations):         71
 Converged to TS (number of iterations):        161
 Converged to TS (number of iterations):        111
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 3 true transition state(s) time=  65.29
 tryconnect> Transition state with energy     -364.4502986     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy     -366.7896907     ignored, amide cis-trans isomerisation detected

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     954 steps. Energy=    -379.0307906       time=       2.45
 Minus side of path:                     943 steps. Energy=    -377.1082923       time=       2.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.0307906  5.7412         -373.2895606  3.8187         -377.1082923  11.302   9.397  29.153   4.974
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.14934E+06
 decide> The unconnected minima in the chain and their distances are:
     2       26.45     6     7       50.77     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 6_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 245 RMS= 0.8913 Dev= 0.84% S= 28.18 time= 2.38
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.73

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     957 steps. Energy=    -387.2530079       time=       3.12
 Minus side of path:                     932 steps. Energy=    -379.0307906       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2530079  14.111         -373.1419862  5.8888         -379.0307906   6.338   4.262  39.002   3.718
        *NEW* (Placed in 8)                                     Known (#6)
 Connection established between members of the U set.

 tryconnect> 525-iteration DNEB run for minima 1_S and 7_U using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1678.326308    
 Double-ended search iterations= 1565 RMS= 3.0291 Dev= 0.44% S= 55.73 time= 32.05
 Following    2 images are candidates for TS:    4   11  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=  17.25

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1091 steps. Energy=    -385.2358791       time=       3.04
 Minus side of path:                    1328 steps. Energy=    -376.0391590       time=       6.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.2358791  22.996         -362.2398765  13.799         -376.0391590  45.224  22.970   3.492  41.518
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1554 steps. Energy=    -382.6215859       time=       7.38
 Minus side of path:                     995 steps. Energy=    -388.9025583       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6215859  12.061         -370.5602113  18.342         -388.9025583  39.799  35.650   2.077  69.816
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=    0.12414E+06
 decide> The unconnected minima in the chain and their distances are:
     2       11.29    12    11       47.96     9     9       23.12     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 12_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 2.2585 Dev= 3.08% S= 15.89 time= 0.43
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=  10.55

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     975 steps. Energy=    -393.8634039       time=       2.65
 Minus side of path:                     966 steps. Energy=    -391.6057956       time=       3.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8634039  3.2312         -390.6321646 0.97363         -391.6057956   8.884   7.936  28.615   5.067
        *NEW* (Placed in 13)                                    Known (#2)
 Unconnected minimum 13 found its way to F set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     970 steps. Energy=    -394.2360039       time=       3.74
 Minus side of path:                     928 steps. Energy=    -388.9025583       time=       3.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.2360039  5.8199         -388.4160691 0.48649         -388.9025583   8.698   8.256   4.311  33.638
        *NEW* (Placed in 14)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 490-iteration DNEB run for minima 9_U and 11_U using 14 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1192.755173    
 Double-ended search iterations= 1201 RMS= 1.5860 Dev= 0.53% S= 53.90 time= 23.25
 Following    2 images are candidates for TS:    7    9  
 Converged to TS (number of iterations):         67
 Converged to TS (number of iterations):         65
 DNEB run yielded 2 true transition state(s) time=  20.27

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     966 steps. Energy=    -380.7857348       time=       3.98
 Minus side of path:                     961 steps. Energy=    -379.7322994       time=       2.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7857348  3.0607         -377.7249923  2.0073         -379.7322994   6.909   5.791  24.037   6.032
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     990 steps. Energy=    -375.2175585       time=       2.58
 Minus side of path:                    1008 steps. Energy=    -372.6790708       time=       3.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.2175585  5.7762         -369.4413887  3.2377         -372.6790708  12.492  11.003  27.584   5.257
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 9_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 210 RMS= 13.8519 Dev= 16.43% S= 41.73 time= 1.92
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        175
 DNEB run yielded 1 true transition state(s) time=  15.22

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1343 steps. Energy=    -384.6559011       time=       6.01
 Minus side of path:                    1136 steps. Energy=    -380.1976406       time=       3.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6559011  12.571         -372.0849241  8.1127         -380.1976406  42.611  33.912   2.434  59.579
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 20 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     64709.    
 decide> The unconnected minima in the chain and their distances are:
    13        7.81    14    11       33.83    18    18       27.24    19    19       17.41     1 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.6109 Dev= 1.12% S= 8.32 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.81

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     951 steps. Energy=    -394.6970492       time=       3.24
 Minus side of path:                     954 steps. Energy=    -393.8634040       time=       3.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.6970492  2.8811         -391.8159294  2.0475         -393.8634040   6.362   5.361  20.341   7.128
        *NEW* (Placed in 21)                                    Known (#13)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 11_U and 18_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      104.0126965    
 Double-ended search iterations= 462 RMS= 0.4113 Dev= 1.38% S= 34.81 time= 6.26
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   8.34

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     901 steps. Energy=    -383.1444864       time=       3.78
 Minus side of path:                     952 steps. Energy=    -382.6215859       time=       4.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.1444864  2.9307         -380.2137495  2.4078         -382.6215859   9.742   8.568  28.628   5.065
        *NEW* (Placed in 22)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 18_U and 19_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 280 RMS= 2.8245 Dev= 0.94% S= 28.13 time= 2.95
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   7.49

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     934 steps. Energy=    -387.4215926       time=       3.61
 Minus side of path:                     935 steps. Energy=    -388.2218128       time=       3.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.4215926  2.1204         -385.3011492  2.9207         -388.2218128   6.154   5.409  24.059   6.027
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 19_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 175 RMS= 14.9929 Dev= 3.55% S= 218.39 time= 1.50
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  27.28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 24 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     74308.    
 decide> The unconnected minima in the chain and their distances are:
    21        5.16    14    11       34.66    17    17       29.84    19    19       18.13     3 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.3586 Dev= 1.72% S= 5.35 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=   9.29

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     918 steps. Energy=    -392.6988586       time=       2.42
 Minus side of path:                     996 steps. Energy=    -394.6970492       time=       3.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6988586 0.77113         -391.9277261  2.7693         -394.6970492  29.443  28.154   4.980  29.118
        *NEW* (Placed in 25)                                    Known (#21)
 Unconnected minimum 25 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 11_U and 17_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      43.21942375    
 Double-ended search iterations= 371 RMS= 1.5239 Dev= 0.84% S= 35.81 time= 5.10
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=  12.77

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     912 steps. Energy=    -382.0283534       time=       2.96
 Minus side of path:                     861 steps. Energy=    -381.9488587       time=       2.71

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0283534 0.10226         -381.9260934 0.22765E-01     -381.9488587   1.114   1.111  39.498   3.671
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 17_U and 19_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      85.57150280    
 Double-ended search iterations= 280 RMS= 4.6107 Dev= 1.26% S= 30.98 time= 3.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=  13.89

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     955 steps. Energy=    -386.9897564       time=       2.67
 Minus side of path:                    1076 steps. Energy=    -393.9042512       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9897564 0.21795         -386.7718103  7.1324         -393.9042512  38.710  37.153   2.351  61.674
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 3_S and 19_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 175 RMS= 13.7866 Dev= 2.70% S= 212.11 time= 1.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        195
 DNEB run yielded 1 true transition state(s) time=  20.15

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     894 steps. Energy=    -376.9568376       time=       2.47
 Minus side of path:                     962 steps. Energy=    -383.4907420       time=       3.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.9568376  3.8553         -373.1015624  10.389         -383.4907420  16.352  12.168   7.355  19.715
        *NEW* (Placed in 30)                                    *NEW* (Placed in 31)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 31 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      6 missing connections, weight=     77544.    
 decide> The unconnected minima in the chain and their distances are:
    21        5.16    14    11        9.94    26    27       32.77    17    17       29.94    29    29       11.78    23    23       23.29     1 
 

 tryconnect> 385-iteration DNEB run for minima 14_U and 21_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 385 RMS= 0.1507 Dev= 3.68% S= 6.50 time= 5.95
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   5.32

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     928 steps. Energy=    -395.0410212       time=       3.01
 Minus side of path:                     956 steps. Energy=    -394.2360039       time=       2.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0410212  3.0308         -392.0102621  2.2257         -394.2360039   9.589   8.325  28.504   5.087
        *NEW* (Placed in 32)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 26_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.8340 Dev= 1.10% S= 10.43 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     945 steps. Energy=    -382.0283534       time=       2.49
 Minus side of path:                     945 steps. Energy=    -382.6215859       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0283534  3.0378         -378.9905242  3.6311         -382.6215859  12.278   9.956  13.947  10.397
        Known (#26)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 17_U and 27_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 315 RMS= 0.9283 Dev= 0.79% S= 33.78 time= 3.82
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   8.31

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     954 steps. Energy=    -381.9488587       time=       2.62
 Minus side of path:                     910 steps. Energy=    -382.7793880       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.9488587  2.3316         -379.6172470  3.1621         -382.7793880   8.033   4.946  40.509   3.579
        Known (#27)                                             *NEW* (Placed in 33)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 17_U and 29_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 280 RMS= 5.0538 Dev= 16.75% S= 30.93 time= 3.07
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        118
 DNEB run yielded 1 true transition state(s) time=  10.99
 isnewts> transition state is the same as number       17 energy=     -386.7718102777
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1061 steps. Energy=    -393.9042512       time=       4.07
 Minus side of path:                     976 steps. Energy=    -386.9897564       time=       2.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.9042512  7.1324         -386.7718103 0.21795         -386.9897564  38.709  37.152   2.349  61.741
        Known (#29)                                             Known (#28)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 23_U and 29_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.5236 Dev= 1.07% S= 12.78 time= 0.46
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.51

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     953 steps. Energy=    -387.1912288       time=       2.69
 Minus side of path:                     961 steps. Energy=    -393.9042512       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1912288  2.7537         -384.4375111  9.4667         -393.9042512  14.383  12.983  23.701   6.118
        *NEW* (Placed in 34)                                    Known (#29)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 23_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 210 RMS= 1.9715 Dev= 1.12% S= 24.79 time= 1.89
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        171
 DNEB run yielded 1 true transition state(s) time=  16.23
 isnewts> transition state is the same as number       11 energy=     -372.0849240570
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1267 steps. Energy=    -384.6559011       time=       5.18
 Minus side of path:                    1102 steps. Energy=    -380.1976406       time=       4.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6559011  12.571         -372.0849241  8.1127         -380.1976406  42.613  33.926   2.436  59.533
        Known (#19)                                             Known (#20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 34 minima and 24 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      5 missing connections, weight=     76959.    
 decide> The unconnected minima in the chain and their distances are:
    21        5.16    14    26       33.04    17    18       30.62    23    23        4.15    34    34       22.71     1 
 

 tryconnect> 770-iteration DNEB run for minima 14_U and 21_F using 22 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 770 RMS= 0.1589 Dev= 2.47% S= 6.04 time= 23.43
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.52
 isnewts> transition state is the same as number       19 energy=     -392.0102620624
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     945 steps. Energy=    -395.0410212       time=       2.20
 Minus side of path:                     973 steps. Energy=    -394.2360039       time=       2.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0410212  3.0308         -392.0102621  2.2257         -394.2360039   9.589   8.325  28.524   5.083
        Known (#32)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 17_U and 26_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      99.05971092    
 Double-ended search iterations= 444 RMS= 1.0859 Dev= 0.62% S= 34.22 time= 5.38
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   9.26

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     950 steps. Energy=    -382.8800841       time=       2.75
 Minus side of path:                     955 steps. Energy=    -382.0283534       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8800841  3.1748         -379.7053143  2.3230         -382.0283534   7.746   4.935  40.354   3.593
        *NEW* (Placed in 35)                                    Known (#26)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 18_U and 23_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 422 RMS= 4.0688 Dev= 0.07% S= 31.13 time= 5.20
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.95

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     940 steps. Energy=    -388.2218128       time=       2.37
 Minus side of path:                     966 steps. Energy=    -380.4391300       time=       2.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2218128  13.981         -374.2410711  6.1981         -380.4391300  10.450   8.016   6.765  21.435
        Known (#24)                                             *NEW* (Placed in 36)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 23_U and 34_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7120 Dev= 1.40% S= 4.42 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        167
 DNEB run yielded 1 true transition state(s) time=  15.62

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     969 steps. Energy=    -384.9476081       time=       2.82
 Minus side of path:                    1207 steps. Energy=    -387.4215926       time=       4.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9476081  3.4822         -381.4653624  5.9562         -387.4215926  47.070  30.094   9.419  15.394
        *NEW* (Placed in 37)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 34_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 210 RMS= 3.6207 Dev= 6.19% S= 26.74 time= 1.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   6.79

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                    1027 steps. Energy=    -383.4337632       time=       2.74
 Minus side of path:                     977 steps. Energy=    -380.7624090       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4337632  5.3856         -378.0481541  2.7143         -380.7624090  12.242  10.804  15.086   9.612
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 39 minima and 29 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      6 missing connections, weight=     64327.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.18    32    33       33.84    17    18       26.96    36    36       10.08    19    19       11.85    39    38       14.02     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 32_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.8448 Dev= 0.60% S= 8.64 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   5.34
 isnewts> transition state is the same as number        7 energy=     -390.6321645908
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     984 steps. Energy=    -391.6057956       time=       3.28
 Minus side of path:                     964 steps. Energy=    -393.8634040       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -391.6057956 0.97363         -390.6321646  3.2312         -393.8634040   8.886   7.940  28.468   5.093
        Known (#2)                                              Known (#13)
 Alternative path found between members of the F set.

 tryconnect> 350-iteration DNEB run for minima 17_U and 33_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      94.34258183    
 Double-ended search iterations= 350 RMS= 1.8303 Dev= 0.50% S= 34.65 time= 4.84
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   8.18

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                    1083 steps. Energy=    -382.0283534       time=       4.33
 Minus side of path:                     966 steps. Energy=    -381.1829428       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0283534  5.9111         -376.1172862  5.0657         -381.1829428  27.553  25.782   1.970  73.607
        Known (#26)                                             *NEW* (Placed in 40)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 18_U and 36_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      57.91816136    
 Double-ended search iterations= 280 RMS= 0.4527 Dev= 0.42% S= 27.15 time= 2.98
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   6.14

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                    1511 steps. Energy=    -377.4479843       time=       7.87
 Minus side of path:                     946 steps. Energy=    -372.6790708       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.4479843  4.8182         -372.6297906 0.49280E-01     -372.6790708  32.264  29.725   1.555  93.265
        *NEW* (Placed in 41)                                    Known (#18)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 19_U and 36_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.8420 Dev= 1.35% S= 10.90 time= 0.45
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   4.07
 isnewts> transition state is the same as number       27 energy=     -374.2410710855
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     940 steps. Energy=    -380.4391300       time=       2.93
 Minus side of path:                     926 steps. Energy=    -388.2218128       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4391300  6.1981         -374.2410711  13.981         -388.2218128  10.450   8.016   6.757  21.460
        Known (#36)                                             Known (#24)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 19_U and 39_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 1.9174 Dev= 2.74% S= 14.62 time= 0.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   9.42

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     947 steps. Energy=    -388.0309722       time=       3.72
 Minus side of path:                     961 steps. Energy=    -388.0122077       time=       3.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.0309722  2.6452         -385.3858118  2.6264         -388.0122077   6.194   5.278  27.806   5.215
        *NEW* (Placed in 42)                                    *NEW* (Placed in 43)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 38_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 140 RMS= 1.6211 Dev= 0.91% S= 15.46 time= 0.79
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   7.71

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     974 steps. Energy=    -366.7851496       time=       3.34
 Minus side of path:                    1137 steps. Energy=    -373.4028417       time=       3.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -366.7851496 0.31915         -366.4659970  6.9368         -373.4028417  27.734  26.671   2.568  56.464
        Known (#1)                                              *NEW* (Placed in 44)
 Unconnected minimum 44 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 44 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      5 missing connections, weight=     46117.    
 decide> The unconnected minima in the chain and their distances are:
    21        8.36    12    35       34.01    17    41       13.79    36    23       14.73    10    10        7.25    44 
 

 tryconnect> 70-iteration DNEB run for minima 12_U and 21_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.5030 Dev= 0.86% S= 8.55 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   4.38
 isnewts> transition state is the same as number        8 energy=     -388.4160691170
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     945 steps. Energy=    -388.9025583       time=       3.68
 Minus side of path:                     972 steps. Energy=    -394.2360039       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9025583 0.48649         -388.4160691  5.8199         -394.2360039   8.699   8.257   4.341  33.404
        Known (#12)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 17_U and 35_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 350 RMS= 6.3728 Dev= 0.75% S= 35.06 time= 4.69
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=  10.02

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     923 steps. Energy=    -381.1829428       time=       2.43
 Minus side of path:                     925 steps. Energy=    -381.0843789       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1829428 0.11330         -381.0696398 0.14739E-01     -381.0843789   1.034   1.031  39.829   3.641
        Known (#40)                                             *NEW* (Placed in 45)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 36_U and 41_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 140 RMS= 2.1674 Dev= 3.14% S= 14.00 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=  10.05

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     971 steps. Energy=    -377.1600993       time=       3.55
 Minus side of path:                    1093 steps. Energy=    -377.4479843       time=       3.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.1600993  1.7482         -375.4118808  2.0361         -377.4479843  29.278  20.162   2.928  49.529
        *NEW* (Placed in 46)                                    Known (#41)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 10_U and 23_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 4.9498 Dev= 8.44% S= 21.40 time= 0.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   7.26

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     958 steps. Energy=    -374.9970296       time=       3.59
 Minus side of path:                    1243 steps. Energy=    -387.4215926       time=       5.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.9970296  1.9220         -373.0750686  14.347         -387.4215926  23.436  11.305   4.894  29.629
        *NEW* (Placed in 47)                                    Known (#23)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_U and 44_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.2110 Dev= 0.65% S= 7.51 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     942 steps. Energy=    -373.4028417       time=       2.29
 Minus side of path:                     952 steps. Energy=    -376.0391590       time=       2.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -373.4028417 0.64153         -372.7613086  3.2779         -376.0391590   7.795   7.251  26.622   5.447
        Known (#44)                                             Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 47 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      4 missing connections, weight=     44477.    
 decide> The unconnected minima in the chain and their distances are:
     2        9.62    14    27       34.52    18    46       10.53    36    47       10.86    10 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 1.6552 Dev= 1.91% S= 10.33 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.08
 isnewts> transition state is the same as number       19 energy=     -392.0102620621
 tryconnect> Will not repeat search for TS      1 same as TS     19

 tryconnect> 350-iteration DNEB run for minima 18_U and 27_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      29.25260720    
 Double-ended search iterations= 350 RMS= 0.8403 Dev= 0.38% S= 35.99 time= 4.88
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=  13.22

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     945 steps. Energy=    -382.7451635       time=       3.68
 Minus side of path:                     918 steps. Energy=    -382.9311040       time=       3.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7451635  1.1814         -381.5637326  1.3674         -382.9311040   5.022   4.478   8.749  16.573
        *NEW* (Placed in 48)                                    *NEW* (Placed in 49)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 36_U and 46_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 0.4061 Dev= 5.95% S= 10.55 time= 0.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   5.11

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     859 steps. Energy=    -377.1600993       time=       2.58
 Minus side of path:                     979 steps. Energy=    -380.4391300       time=       3.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.1600993 0.38087E-01     -377.1220125  3.3171         -380.4391300  10.968  10.528   2.359  61.463
        Known (#46)                                             Known (#36)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 10_S and 47_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.1522 Dev= 0.40% S= 10.93 time= 0.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.72

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     927 steps. Energy=    -374.9970296       time=       3.14
 Minus side of path:                     946 steps. Energy=    -376.0391590       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -374.9970296 0.39684E-01     -374.9573454  1.0818         -376.0391590  12.000  10.864   4.555  31.834
        Known (#47)                                             Known (#10)
 Unconnected minimum 47 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 49 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     42914.    
 decide> The unconnected minima in the chain and their distances are:
    13        9.78    12    26       34.75    18 
 

 tryconnect> 70-iteration DNEB run for minima 12_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.6870 Dev= 0.37% S= 10.20 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.95
 isnewts> transition state is the same as number        8 energy=     -388.4160691164
 tryconnect> Will not repeat search for TS      1 same as TS      8

 tryconnect> 350-iteration DNEB run for minima 18_S and 26_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 376 RMS= 1.9973 Dev= 0.57% S= 36.22 time= 5.07
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=  14.61

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     930 steps. Energy=    -382.8300230       time=       3.32
 Minus side of path:                     905 steps. Energy=    -383.0154760       time=       2.97

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8300230  1.1821         -381.6479331  1.3675         -383.0154760   5.019   4.477   8.753  16.566
        *NEW* (Placed in 50)                                    *NEW* (Placed in 51)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 51 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      3 missing connections, weight=     43785.    
 decide> The unconnected minima in the chain and their distances are:
    13        7.81    14    26        9.44    48    48       34.76    17 
 

 tryconnect> 595-iteration DNEB run for minima 13_F and 14_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 595 RMS= 0.0698 Dev= 4.52% S= 10.57 time= 13.97
 Following    2 images are candidates for TS:    6   13  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=   9.74
 isnewts> transition state is the same as number       12 energy=     -391.8159293596
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       19 energy=     -392.0102620624
 tryconnect> Will not repeat search for TS      2 same as TS     19

 >>>>>  Path run for ts 45 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     962 steps. Energy=    -393.8634040       time=       3.47
 Minus side of path:                     956 steps. Energy=    -394.6970492       time=       3.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8634040  2.0475         -391.8159294  2.8811         -394.6970492   6.363   5.361  20.323   7.135
        Known (#13)                                             Known (#21)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 26_U and 48_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.1188 Dev= 0.14% S= 9.46 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.63

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     902 steps. Energy=    -381.9488587       time=       2.48
 Minus side of path:                     908 steps. Energy=    -382.7451635       time=       2.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.9488587  1.6161         -380.3327481  2.4124         -382.7451635  10.296   9.508   7.090  20.451
        Known (#27)                                             Known (#48)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 17_S and 48_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 350 RMS= 0.6438 Dev= 0.23% S= 35.65 time= 4.77
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 51 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      3 missing connections, weight=     44153.    
 decide> The unconnected minima in the chain and their distances are:
     2        8.18    32    48        1.10    50    50       35.05    17 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 32_U using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 630 RMS= 0.1698 Dev= 2.83% S= 10.93 time= 15.23
 Following    2 images are candidates for TS:    3   11  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   9.48
 isnewts> transition state is the same as number        7 energy=     -390.6321645911
 tryconnect> Will not repeat search for TS      1 same as TS      7

 >>>>>  Path run for ts 47 ...
 Plus  side of path:                     945 steps. Energy=    -394.1272996       time=       2.51
 Minus side of path:                     939 steps. Energy=    -395.0410212       time=       3.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.1272996  2.0153         -392.1120174  2.9290         -395.0410212   6.360   5.495  24.708   5.869
        *NEW* (Placed in 52)                                    Known (#32)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 48_U and 50_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0290 Dev= 0.70% S= 1.10 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   2.86

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     888 steps. Energy=    -382.7451635       time=       2.80
 Minus side of path:                     904 steps. Energy=    -382.8300230       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7451635 0.20721E-01     -382.7244426 0.10558         -382.8300230   1.099   1.096  39.396   3.681
        Known (#48)                                             Known (#50)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 17_S and 50_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      104.0126965    
 Double-ended search iterations= 369 RMS= 1.3752 Dev= 0.47% S= 35.81 time= 5.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=  10.18
 isnewts> transition state is the same as number       16 energy=     -381.9260934184
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 49 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     862 steps. Energy=    -381.9488587       time=       2.26
 Minus side of path:                     911 steps. Energy=    -382.0283534       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.9488587 0.22765E-01     -381.9260934 0.10226         -382.0283534   1.114   1.111  39.496   3.671
        Known (#27)                                             Known (#26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 52 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      2 missing connections, weight=     44332.    
 decide> The unconnected minima in the chain and their distances are:
     2        6.46    52    49       35.32    17 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 52_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.3751 Dev= 1.20% S= 6.56 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   4.77
 isnewts> transition state is the same as number        7 energy=     -390.6321645910
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 350-iteration DNEB run for minima 17_S and 49_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      126.4280826    
 Double-ended search iterations= 455 RMS= 1.3551 Dev= 0.36% S= 36.31 time= 6.11
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        157
 DNEB run yielded 1 true transition state(s) time=  13.21

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                     885 steps. Energy=    -379.2643799       time=       2.05
 Minus side of path:                     962 steps. Energy=    -381.9488587       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.2643799 0.66862E-02     -379.2576937  2.6912         -381.9488587   6.747   6.335   5.882  24.653
        *NEW* (Placed in 53)                                    Known (#27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 53 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      2 missing connections, weight=     35536.    
 decide> The unconnected minima in the chain and their distances are:
     2        6.46    52    53       32.71    17 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 52_U using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 490 RMS= 0.2131 Dev= 5.27% S= 8.73 time= 9.13
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   3.63
 isnewts> transition state is the same as number        7 energy=     -390.6321645914
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 315-iteration DNEB run for minima 17_S and 53_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      196.1314519    
 Double-ended search iterations= 453 RMS= 0.9385 Dev= 0.10% S= 33.57 time= 5.44
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.63

 >>>>>  Path run for ts 51 ...
 Plus  side of path:                    1098 steps. Energy=    -382.0283534       time=       3.46
 Minus side of path:                     940 steps. Energy=    -381.1829428       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0283534  5.9042         -376.1241585  5.0588         -381.1829428  27.644  25.772   1.973  73.478
        Known (#26)                                             Known (#40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 53 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     40447.    
 decide> The unconnected minima in the chain and their distances are:
     2        6.46    52    53       34.10    18 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 52_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 805 RMS= 0.0708 Dev= 5.67% S= 9.63 time= 25.22
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   4.47
 isnewts> transition state is the same as number        7 energy=     -390.6321645914
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 350-iteration DNEB run for minima 18_S and 53_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      43.21942375    
 Double-ended search iterations= 350 RMS= 1.2459 Dev= 0.76% S= 35.14 time= 4.70
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=  10.32

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     938 steps. Energy=    -384.5126861       time=       2.61
 Minus side of path:                     924 steps. Energy=    -383.3525447       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5126861  3.4211         -381.0916206  2.2609         -383.3525447   7.484   5.629  33.280   4.357
        *NEW* (Placed in 54)                                    *NEW* (Placed in 55)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 55 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      3 missing connections, weight=     38060.    
 decide> The unconnected minima in the chain and their distances are:
    21        8.36    12    11        4.66    55    55       33.26    18 
 

 tryconnect> 665-iteration DNEB run for minima 12_U and 21_F using 19 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 665 RMS= 0.0734 Dev= 2.75% S= 11.56 time= 17.39
 Following    2 images are candidates for TS:    2   13  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):        166
 DNEB run yielded 2 true transition state(s) time=  18.67
 isnewts> transition state is the same as number        8 energy=     -388.4160691167
 tryconnect> Will not repeat search for TS      1 same as TS      8

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                     988 steps. Energy=    -392.3654310       time=       2.67
 Minus side of path:                    1228 steps. Energy=    -395.0410212       time=       3.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3654310  3.4538         -388.9116724  6.1293         -395.0410212  50.293  32.716  10.357  14.000
        *NEW* (Placed in 56)                                    Known (#32)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_U and 55_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3341 Dev= 0.33% S= 4.99 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.59

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                     889 steps. Energy=    -382.6215859       time=       2.11
 Minus side of path:                     881 steps. Energy=    -382.5400295       time=       2.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6215859 0.10361         -382.5179745 0.22055E-01     -382.5400295   1.107   1.103  39.108   3.708
        Known (#11)                                             *NEW* (Placed in 57)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 18_S and 55_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 396 RMS= 1.0386 Dev= 0.32% S= 34.07 time= 4.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=  10.25

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                     942 steps. Energy=    -384.6158508       time=       2.45
 Minus side of path:                     956 steps. Energy=    -383.4338078       time=       2.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6158508  3.4345         -381.1813380  2.2525         -383.4338078   7.319   5.665  31.919   4.543
        *NEW* (Placed in 58)                                    *NEW* (Placed in 59)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 59 minima and 55 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      3 missing connections, weight=     39101.    
 decide> The unconnected minima in the chain and their distances are:
    13        7.81    14    11        4.53    59    59       33.49    18 
 

 tryconnect> 805-iteration DNEB run for minima 13_F and 14_U using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.0586 Dev= 5.02% S= 11.96 time= 25.43
 Following    2 images are candidates for TS:    7   19  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=   8.39
 isnewts> transition state is the same as number       12 energy=     -391.8159293595
 tryconnect> Will not repeat search for TS      1 same as TS     12
 isnewts> transition state is the same as number       19 energy=     -392.0102620624
 tryconnect> Will not repeat search for TS      2 same as TS     19

 tryconnect> 70-iteration DNEB run for minima 11_U and 59_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.3334 Dev= 0.52% S= 4.88 time= 0.21
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  26.21

 tryconnect> 350-iteration DNEB run for minima 18_S and 59_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 416 RMS= 1.0697 Dev= 0.43% S= 34.36 time= 5.52
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         94
 DNEB run yielded 1 true transition state(s) time=   8.96
 isnewts> transition state is the same as number       55 energy=     -381.1813380371
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 56 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     951 steps. Energy=    -384.6158508       time=       2.31
 Minus side of path:                     942 steps. Energy=    -383.4338078       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6158508  3.4345         -381.1813380  2.2525         -383.4338078   7.319   5.664  32.036   4.526
        Known (#58)                                             Known (#59)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 59 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     39488.    
 decide> The unconnected minima in the chain and their distances are:
    21       11.59    32    57       33.60    18 
 

 tryconnect> 105-iteration DNEB run for minima 21_F and 32_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.2714 Dev= 0.81% S= 11.99 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                     938 steps. Energy=    -395.0410212       time=       2.13
 Minus side of path:                     982 steps. Energy=    -394.6970492       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.0410212  2.7090         -392.3320341  2.3650         -394.6970492  12.723  11.601  18.011   8.051
        Known (#32)                                             Known (#21)
 Unconnected minimum 32 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 18_S and 57_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 372 RMS= 0.8580 Dev= 0.97% S= 34.57 time= 4.88
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   7.62

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                     916 steps. Energy=    -382.5400295       time=       2.16
 Minus side of path:                     930 steps. Energy=    -383.0625607       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.5400295  2.4082         -380.1317870  2.9308         -383.0625607   9.741   8.568  28.624   5.066
        Known (#57)                                             *NEW* (Placed in 60)
 Unconnected minimum 60 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 60 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      2 missing connections, weight=     38171.    
 decide> The unconnected minima in the chain and their distances are:
    57        4.53    55    55       33.64    17 
 

 tryconnect> 70-iteration DNEB run for minima 55_U and 57_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.5406 Dev= 1.76% S= 4.87 time= 0.21
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  18.90

 tryconnect> 350-iteration DNEB run for minima 17_S and 55_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 415 RMS= 1.3278 Dev= 0.33% S= 34.85 time= 5.52
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   7.68

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                     930 steps. Energy=    -383.4338078       time=       2.24
 Minus side of path:                     923 steps. Energy=    -383.0154760       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4338078  1.2898         -382.1440495 0.87143         -383.0154760   8.836   8.762   8.478  17.102
        Known (#59)                                             Known (#51)
 Unconnected minimum 59 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 60 minima and 59 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      2 missing connections, weight=     38473.    
 decide> The unconnected minima in the chain and their distances are:
    58        1.02    54    54       33.76    18 
 

 tryconnect> 70-iteration DNEB run for minima 54_U and 58_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.0245 Dev= 0.86% S= 1.02 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.48

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                     906 steps. Energy=    -384.5126861       time=       2.14
 Minus side of path:                     924 steps. Energy=    -384.6158508       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5126861 0.13637E-01     -384.4990493 0.11680         -384.6158508   1.022   1.019  41.458   3.498
        Known (#54)                                             Known (#58)
 Unconnected minimum 54 found its way to F set.

 tryconnect> 350-iteration DNEB run for minima 18_S and 54_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      126.4280826    
 Double-ended search iterations= 350 RMS= 0.8184 Dev= 0.47% S= 34.37 time= 4.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   9.40
 isnewts> transition state is the same as number       55 energy=     -381.1813380371
 tryconnect> Will not repeat search for TS      1 same as TS     55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 60 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     38932.    
 decide> The unconnected minima in the chain and their distances are:
    58       33.89    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 58_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      43.21942375    
 Double-ended search iterations= 350 RMS= 0.4970 Dev= 1.43% S= 34.81 time= 4.61
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.79
 isnewts> transition state is the same as number       55 energy=     -381.1813380371
 tryconnect> Will not repeat search for TS      1 same as TS     55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 60 minima and 60 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     23 steps with      1 missing connections, weight=     38956.    
 decide> The unconnected minima in the chain and their distances are:
    59       33.90    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 59_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 387 RMS= 1.6447 Dev= 0.39% S= 35.22 time= 5.15
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   7.86
 isnewts> transition state is the same as number       44 energy=     -381.6479330552
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 61 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     955 steps. Energy=    -382.8300230       time=       2.30
 Minus side of path:                     919 steps. Energy=    -383.0154760       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8300230  1.1821         -381.6479331  1.3675         -383.0154760   5.019   4.477   8.753  16.566
        Known (#50)                                             Known (#51)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 60 minima and 61 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     25 steps with      1 missing connections, weight=     39864.    
 decide> The unconnected minima in the chain and their distances are:
    54       34.16    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 54_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 350 RMS= 0.6837 Dev= 0.19% S= 35.37 time= 4.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.11
 isnewts> transition state is the same as number       51 energy=     -376.1241585382
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 62 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     948 steps. Energy=    -381.1829428       time=       2.21
 Minus side of path:                    1107 steps. Energy=    -382.0283534       time=       2.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.1829428  5.0588         -376.1241585  5.9042         -382.0283534  27.644  25.773   1.974  73.464
        Known (#40)                                             Known (#26)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 60 minima and 62 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      1 missing connections, weight=     40410.    
 decide> The unconnected minima in the chain and their distances are:
    58       34.32    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 58_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      94.34258183    
 Double-ended search iterations= 415 RMS= 1.1678 Dev= 0.32% S= 35.50 time= 5.53
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   7.02
 isnewts> transition state is the same as number       51 energy=     -376.1241585382
 tryconnect> Will not repeat search for TS      1 same as TS     51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 60 minima and 62 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     40746.    
 decide> The unconnected minima in the chain and their distances are:
    57       34.41    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 57_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      85.57150280    
 Double-ended search iterations= 410 RMS= 0.6500 Dev= 0.71% S= 35.40 time= 5.43
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   9.06
 isnewts> transition state is the same as number       54 energy=     -382.5179744669
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 63 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     888 steps. Energy=    -382.6215859       time=       2.04
 Minus side of path:                     864 steps. Energy=    -382.5400295       time=       1.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.6215859 0.10361         -382.5179745 0.22055E-01     -382.5400295   1.107   1.103  39.108   3.708
        Known (#11)                                             Known (#57)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 60 minima and 63 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     43473.    
 decide> The unconnected minima in the chain and their distances are:
    60       35.16    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 60_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      126.4280826    
 Double-ended search iterations= 467 RMS= 1.4661 Dev= 0.52% S= 36.10 time= 6.11
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.24

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                     927 steps. Energy=    -384.5055457       time=       2.18
 Minus side of path:                     957 steps. Energy=    -383.1444864       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5055457  3.5026         -381.0029801  2.1415         -383.1444864   7.758   6.243  24.668   5.878
        *NEW* (Placed in 61)                                    Known (#22)
 Unconnected minimum 61 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 61 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     44172.    
 decide> The unconnected minima in the chain and their distances are:
    49       35.35    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 49_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      139.3869611    
 Double-ended search iterations= 382 RMS= 0.8759 Dev= 0.92% S= 35.92 time= 5.03
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   5.63
 isnewts> transition state is the same as number       55 energy=     -381.1813380368
 tryconnect> Will not repeat search for TS      1 same as TS     55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 61 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     44312.    
 decide> The unconnected minima in the chain and their distances are:
    48       35.39    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 48_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      94.34258183    
 Double-ended search iterations= 431 RMS= 0.9000 Dev= 0.45% S= 36.55 time= 5.69
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.01
 isnewts> transition state is the same as number       55 energy=     -381.1813380370
 tryconnect> Will not repeat search for TS      1 same as TS     55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 61 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     44363.    
 decide> The unconnected minima in the chain and their distances are:
    22       35.40    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 22_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      57.91816136    
 Double-ended search iterations= 350 RMS= 0.5322 Dev= 0.93% S= 36.20 time= 4.59
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.41
 isnewts> transition state is the same as number       64 energy=     -381.0029800680
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 65 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     919 steps. Energy=    -384.5055457       time=       2.14
 Minus side of path:                     968 steps. Energy=    -383.1444864       time=       2.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5055457  3.5026         -381.0029801  2.1415         -383.1444864   7.761   6.247  24.241   5.982
        Known (#61)                                             Known (#22)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 61 minima and 65 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     44704.    
 decide> The unconnected minima in the chain and their distances are:
    33       35.49    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 33_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      29.25260720    
 Double-ended search iterations= 350 RMS= 0.4826 Dev= 0.71% S= 36.93 time= 4.64
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   9.62

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                     945 steps. Energy=    -384.0977152       time=       2.26
 Minus side of path:                     956 steps. Energy=    -384.6158508       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0977152 0.80696         -383.2907539  1.3251         -384.6158508   8.373   8.284   9.519  15.232
        *NEW* (Placed in 62)                                    Known (#58)
 Unconnected minimum 62 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 62 minima and 66 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     22 steps with      1 missing connections, weight=     45132.    
 decide> The unconnected minima in the chain and their distances are:
    51       35.60    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 51_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      85.57150280    
 Double-ended search iterations= 449 RMS= 0.8889 Dev= 0.27% S= 36.73 time= 6.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=   9.46
 isnewts> transition state is the same as number       48 energy=     -382.7244426219
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 67 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     908 steps. Energy=    -382.7451635       time=       2.12
 Minus side of path:                     898 steps. Energy=    -382.8300230       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7451635 0.20721E-01     -382.7244426 0.10558         -382.8300230   1.099   1.096  39.393   3.681
        Known (#48)                                             Known (#50)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 62 minima and 67 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      1 missing connections, weight=     45148.    
 decide> The unconnected minima in the chain and their distances are:
    51       35.61    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 51_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      227.0466720    
 Double-ended search iterations= 411 RMS= 1.5162 Dev= 0.16% S= 36.15 time= 5.39
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   7.66

 >>>>>  Path run for ts 68 ...
 Plus  side of path:                     916 steps. Energy=    -383.4338078       time=       2.14
 Minus side of path:                     895 steps. Energy=    -383.3525447       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.4338078 0.10341         -383.3303949 0.22150E-01     -383.3525447   1.109   1.106  39.356   3.684
        Known (#59)                                             Known (#55)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 62 minima and 68 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     45251.    
 decide> The unconnected minima in the chain and their distances are:
    35       35.64    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 35_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 350 RMS= 0.6553 Dev= 0.63% S= 36.93 time= 4.62
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         93
 DNEB run yielded 1 true transition state(s) time=   8.87

 >>>>>  Path run for ts 69 ...
 Plus  side of path:                     912 steps. Energy=    -384.0977152       time=       2.14
 Minus side of path:                     943 steps. Energy=    -383.9141598       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.0977152  1.3344         -382.7633256  1.1508         -383.9141598   4.892   4.170   9.423  15.389
        Known (#62)                                             *NEW* (Placed in 63)
 Unconnected minimum 63 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 63 minima and 69 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     26 steps with      1 missing connections, weight=     43017.    
 decide> The unconnected minima in the chain and their distances are:
    63       35.04    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 63_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 378 RMS= 2.4601 Dev= 0.87% S= 35.95 time= 5.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   6.13
 isnewts> transition state is the same as number       31 energy=     -376.1172861796
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 70 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1093 steps. Energy=    -382.0283534       time=       2.85
 Minus side of path:                     935 steps. Energy=    -381.1829428       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.0283534  5.9111         -376.1172862  5.0657         -381.1829428  27.553  25.781   1.971  73.582
        Known (#26)                                             Known (#40)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 63 minima and 70 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     25 steps with      1 missing connections, weight=     45301.    
 decide> The unconnected minima in the chain and their distances are:
    62       35.65    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 62_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      186.7918589    
 Double-ended search iterations= 489 RMS= 1.0726 Dev= 0.07% S= 36.73 time= 6.54
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.62

 >>>>>  Path run for ts 71 ...
 Plus  side of path:                    1090 steps. Energy=    -382.8300230       time=       2.82
 Minus side of path:                    1161 steps. Energy=    -383.3498719       time=       3.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.8300230  4.7928         -378.0372583  5.3126         -383.3498719  37.048  31.828   2.064  70.261
        Known (#50)                                             *NEW* (Placed in 64)
 Unconnected minimum 64 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 64 minima and 71 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     45305.    
 decide> The unconnected minima in the chain and their distances are:
    50       35.65    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 50_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 358 RMS= 1.0564 Dev= 2.21% S= 36.67 time= 4.71
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   6.76
 isnewts> transition state is the same as number       55 energy=     -381.1813380370
 tryconnect> Will not repeat search for TS      1 same as TS     55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 64 minima and 71 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     45399.    
 decide> The unconnected minima in the chain and their distances are:
    61       35.67    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 61_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      205.9380245    
 Double-ended search iterations= 455 RMS= 0.7242 Dev= 0.13% S= 36.58 time= 5.94
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=   9.13
 isnewts> transition state is the same as number       55 energy=     -381.1813380369
 tryconnect> Will not repeat search for TS      1 same as TS     55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 64 minima and 71 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     25 steps with      1 missing connections, weight=     45540.    
 decide> The unconnected minima in the chain and their distances are:
    63       35.71    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 63_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 350 RMS= 1.7250 Dev= 1.26% S= 37.00 time= 4.63
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   6.68
 isnewts> transition state is the same as number       55 energy=     -381.1813380367
 tryconnect> Will not repeat search for TS      1 same as TS     55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 64 minima and 71 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      1 missing connections, weight=     45713.    
 decide> The unconnected minima in the chain and their distances are:
    62       35.76    18 
 

 tryconnect> 350-iteration DNEB run for minima 18_S and 62_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      126.4280826    
 Double-ended search iterations= 350 RMS= 1.1405 Dev= 0.84% S= 36.42 time= 4.60
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.56
 isnewts> transition state is the same as number       55 energy=     -381.1813380371
 tryconnect> Will not repeat search for TS      1 same as TS     55
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 64 minima and 71 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     46113.    
 decide> The unconnected minima in the chain and their distances are:
    60       35.86    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 60_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 426 RMS= 1.3167 Dev= 0.43% S= 38.33 time= 5.63
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.35
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 64 minima and 71 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     47087.    
 decide> The unconnected minima in the chain and their distances are:
    22       36.11    17 
 

 tryconnect> 350-iteration DNEB run for minima 17_S and 22_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 350 RMS= 0.5999 Dev= 2.90% S= 38.55 time= 4.62
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   7.48

 >>>>>  Path run for ts 72 ...
 Plus  side of path:                    1335 steps. Energy=    -384.9493699       time=       3.98
 Minus side of path:                     991 steps. Energy=    -378.9417823       time=       2.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9493699  6.1942         -378.7551403 0.18664         -378.9417823  34.799  33.981   2.755  52.631
        *NEW* (Placed in 65)                                    *NEW* (Placed in 66)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 66 minima and 72 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     32120.    
 decide> The unconnected minima in the chain and their distances are:
    11       25.64    65    66       24.81    18 
 

 tryconnect> 245-iteration DNEB run for minima 11_F and 65_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 245 RMS= 0.9392 Dev= 1.56% S= 26.17 time= 2.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   5.48

 >>>>>  Path run for ts 73 ...
 Plus  side of path:                     950 steps. Energy=    -383.9882869       time=       2.26
 Minus side of path:                     924 steps. Energy=    -383.9882869       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9882869  1.8733         -382.1150289  1.8733         -383.9882869   6.230   3.053  72.318   2.005
        *NEW* (Placed in 67)                                    Known (#67)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 18_S and 66_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 279 RMS= 7.2074 Dev= 24.99% S= 28.43 time= 2.48
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   5.32

 >>>>>  Path run for ts 74 ...
 Plus  side of path:                     976 steps. Energy=    -378.8491876       time=       2.21
 Minus side of path:                     959 steps. Energy=    -379.4570015       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.8491876  2.4219         -376.4273315  3.0297         -379.4570015  10.033   8.690  28.773   5.040
        *NEW* (Placed in 68)                                    *NEW* (Placed in 69)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 69 minima and 74 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      3 missing connections, weight=     31758.    
 decide> The unconnected minima in the chain and their distances are:
    22       25.71    65    66        1.04    68    68       24.53    18 
 

 tryconnect> 245-iteration DNEB run for minima 22_F and 65_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 339 RMS= 1.5567 Dev= 1.19% S= 26.28 time= 3.40
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   4.93

 >>>>>  Path run for ts 75 ...
 Plus  side of path:                     933 steps. Energy=    -384.9493699       time=       2.18
 Minus side of path:                     937 steps. Energy=    -386.3772402       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9493699  1.7538         -383.1956089  3.1816         -386.3772402   8.833   7.682  26.100   5.556
        Known (#65)                                             *NEW* (Placed in 70)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 66_U and 68_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0558 Dev= 0.52% S= 1.05 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.45

 >>>>>  Path run for ts 76 ...
 Plus  side of path:                     949 steps. Energy=    -378.9417823       time=       2.11
 Minus side of path:                     938 steps. Energy=    -378.8491876       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.9417823 0.10974         -378.8320446 0.17143E-01     -378.8491876   1.045   1.042  40.653   3.567
        Known (#66)                                             Known (#68)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 18_S and 68_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 256 RMS= 0.9793 Dev= 0.41% S= 24.70 time= 2.28
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.38

 >>>>>  Path run for ts 77 ...
 Plus  side of path:                     957 steps. Energy=    -379.5497251       time=       2.13
 Minus side of path:                     981 steps. Energy=    -378.9417823       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.5497251  3.0297         -376.5200319  2.4218         -378.9417823  10.034   8.690  28.793   5.036
        *NEW* (Placed in 71)                                    Known (#66)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 71 minima and 77 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     33109.    
 decide> The unconnected minima in the chain and their distances are:
    11       25.89    68    68       25.07    17 
 

 tryconnect> 245-iteration DNEB run for minima 11_F and 68_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 245 RMS= 4.6809 Dev= 1.06% S= 26.71 time= 2.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   3.79

 >>>>>  Path run for ts 78 ...
 Plus  side of path:                     950 steps. Energy=    -383.9882869       time=       2.26
 Minus side of path:                     966 steps. Energy=    -382.6215859       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.9882869  3.5061         -380.4821392  2.1394         -382.6215859   7.824   6.292  24.689   5.873
        Known (#67)                                             Known (#11)
 Unconnected minimum 67 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 17_S and 68_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 245 RMS= 10.6929 Dev= 18.84% S= 48.18 time= 2.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   6.94

 >>>>>  Path run for ts 79 ...
 Plus  side of path:                     939 steps. Energy=    -379.7157856       time=       2.11
 Minus side of path:                    1388 steps. Energy=    -384.9573203       time=       4.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.7157856  1.3634         -378.3524209  6.6049         -384.9573203  34.636  32.244   2.406  60.269
        *NEW* (Placed in 72)                                    *NEW* (Placed in 73)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 73 minima and 79 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     24 steps with      3 missing connections, weight=     27356.    
 decide> The unconnected minima in the chain and their distances are:
    53       22.25    72    73        1.30    65    66       25.38    17 
 

 tryconnect> 210-iteration DNEB run for minima 53_F and 72_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 210 RMS= 0.3190 Dev= 0.87% S= 23.20 time= 1.76
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   5.97

 >>>>>  Path run for ts 80 ...
 Plus  side of path:                     897 steps. Energy=    -380.4921349       time=       2.07
 Minus side of path:                     920 steps. Energy=    -380.5967239       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.4921349 0.13186E-01     -380.4789490 0.11777         -380.5967239   1.014   1.011  41.362   3.506
        *NEW* (Placed in 74)                                    *NEW* (Placed in 75)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 65_U and 73_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0444 Dev= 0.00% S= 1.30 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   2.47

 >>>>>  Path run for ts 81 ...
 Plus  side of path:                     925 steps. Energy=    -384.9573203       time=       2.15
 Minus side of path:                     929 steps. Energy=    -384.9493699       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9573203 0.52589E-01     -384.9047313 0.44639E-01     -384.9493699   1.312   1.300   3.157  45.929
        Known (#73)                                             Known (#65)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 17_S and 66_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 275 RMS= 1.1393 Dev= 1.09% S= 25.72 time= 2.48
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=  11.99

 >>>>>  Path run for ts 82 ...
 Plus  side of path:                     910 steps. Energy=    -384.9884884       time=       2.14
 Minus side of path:                     908 steps. Energy=    -385.7551786       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.9884884  2.4547         -382.5337475  3.2214         -385.7551786   5.409   4.869  45.455   3.190
        *NEW* (Placed in 76)                                    *NEW* (Placed in 77)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 77 minima and 82 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     29 steps with      2 missing connections, weight=     31464.    
 decide> The unconnected minima in the chain and their distances are:
    59       22.90    72    69       26.90    17 
 

 tryconnect> 210-iteration DNEB run for minima 59_F and 72_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.3005 Dev= 1.55% S= 24.22 time= 1.75
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   5.02

 >>>>>  Path run for ts 83 ...
 Plus  side of path:                     954 steps. Energy=    -384.6158508       time=       2.29
 Minus side of path:                     922 steps. Energy=    -384.6158508       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.6158508  1.7180         -382.8978467  1.7180         -384.6158508   6.539   3.053  72.316   2.005
        Known (#58)                                             Known (#58)
 Alternative path found between members of the F set.

 tryconnect> 280-iteration DNEB run for minima 17_S and 69_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 280 RMS= 1.4973 Dev= 0.82% S= 29.35 time= 2.87
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         34
 DNEB run yielded 2 true transition state(s) time=   9.38
 isnewts> transition state is the same as number       74 energy=     -376.4273314865
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 84 ...
 Plus  side of path:                     966 steps. Energy=    -375.2175585       time=       2.16
 Minus side of path:                    1048 steps. Energy=    -383.5261733       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.2175585 0.33264         -374.8849227  8.6413         -383.5261733  27.908  25.398   2.831  51.219
        Known (#17)                                             *NEW* (Placed in 78)
 Unconnected minimum 78 found its way to S set.

 >>>>>  Path run for ts 85 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     991 steps. Energy=    -378.8491876       time=       2.26
 Minus side of path:                     972 steps. Energy=    -379.4570015       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -378.8491876  2.4219         -376.4273315  3.0297         -379.4570015  10.033   8.690  28.806   5.034
        Known (#68)                                             Known (#69)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 78 minima and 85 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     21 steps with      1 missing connections, weight=     9304.9    
 decide> The unconnected minima in the chain and their distances are:
    45       21.03    78 
 

 tryconnect> 210-iteration DNEB run for minima 45_F and 78_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 210 RMS= 0.1732 Dev= 0.78% S= 21.19 time= 1.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.05

 >>>>>  Path run for ts 86 ...
 Plus  side of path:                    1158 steps. Energy=    -381.0843789       time=       3.04
 Minus side of path:                     996 steps. Energy=    -384.1543458       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.0843789 0.41721         -380.6671731  3.4872         -384.1543458  16.607   5.210   6.030  24.047
        Known (#45)                                             *NEW* (Placed in 79)
 Unconnected minimum 79 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 79 minima and 86 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     20 steps with      1 missing connections, weight=     9686.8    
 decide> The unconnected minima in the chain and their distances are:
    40       21.32    78 
 

 tryconnect> 210-iteration DNEB run for minima 40_F and 78_S using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 210 RMS= 0.3071 Dev= 0.14% S= 21.49 time= 1.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.91

 >>>>>  Path run for ts 87 ...
 Plus  side of path:                     986 steps. Energy=    -384.2520369       time=       2.32
 Minus side of path:                    1183 steps. Energy=    -381.1829428       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.2520369  3.4854         -380.7665924 0.41635         -381.1829428  16.624   5.211   6.026  24.062
        *NEW* (Placed in 80)                                    Known (#40)
 Unconnected minimum 80 found its way to F set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                              2010.90
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            683477 time=         919.76 %= 45.7
 OPTIM> # of energy+gradient+Hessian calls=      9079 time=          42.08 %=  2.1
