
 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)@comp26.ch.
                 Created on  5/28/12 at 13: 8:38 by user: wales       

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

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

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

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

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

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

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

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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -389.1268325     RMS force=    0.9524973494E-06
 OPTIM> Final energy  =    -393.7903615     RMS force=    0.8939806970E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     18744.    
 decide> The unconnected minima in the chain and their distances are:
     2       26.56     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.6072 Dev= 1.70% S= 29.64 time= 2.58
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        173
 DNEB run yielded 1 true transition state(s) time=  17.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     950 steps. Energy=    -393.7895183       time=       2.61
 Minus side of path:                    1009 steps. Energy=    -399.6840546       time=       2.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7895183 0.74294         -393.0465785  6.6375         -399.6840546  29.451  27.284   1.966  73.738
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     7476.9    
 decide> The unconnected minima in the chain and their distances are:
     2        3.48     3     4       19.52     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0221 Dev= 0.02% S= 3.48 time= 0.25
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.28

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     896 steps. Energy=    -393.7903615       time=       2.45
 Minus side of path:                     900 steps. Energy=    -393.7895183       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.7903615 0.36557E-01     -393.7538042 0.35714E-01     -393.7895183   3.548   3.480   2.242  64.679
        Known (#2)                                              Known (#3)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 4_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4336 Dev= 1.51% S= 21.84 time= 1.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  14.62

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     882 steps. Energy=    -399.1685508       time=       2.59
 Minus side of path:                     858 steps. Energy=    -397.2431617       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.1685508  2.1728         -396.9957708 0.24739         -397.2431617  18.865  18.493   8.435  17.190
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     5026.4    
 decide> The unconnected minima in the chain and their distances are:
     4       11.19     5     5       15.36     1 
 

 tryconnect> 105-iteration DNEB run for minima 4_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1159 Dev= 0.28% S= 11.52 time= 0.53
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   8.48

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     968 steps. Energy=    -399.1685508       time=       2.75
 Minus side of path:                     820 steps. Energy=    -398.4972629       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.1685508 0.67833         -398.4902217 0.70411E-02     -398.4972629   8.717   8.348   4.104  35.327
        Known (#5)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.2977 Dev= 1.16% S= 16.41 time= 0.87
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   8.09

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     911 steps. Energy=    -388.9251328       time=       2.60
 Minus side of path:                     922 steps. Energy=    -389.1268325       time=       2.73

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.9251328 0.14893         -388.7762058 0.35063         -389.1268325   3.316   3.180   6.804  21.311
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3295.1    
 decide> The unconnected minima in the chain and their distances are:
     4        4.62     7     5       14.73     8 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0863 Dev= 0.83% S= 4.76 time= 0.27
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   5.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     926 steps. Energy=    -399.6840546       time=       3.93
 Minus side of path:                     825 steps. Energy=    -398.4972629       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -399.6840546  1.1898         -398.4942498 0.30131E-02     -398.4972629   5.076   4.617   9.248  15.679
        Known (#4)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 5_F and 8_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2386 Dev= 0.49% S= 15.91 time= 0.88
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   7.50

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1053 steps. Energy=    -392.1280303       time=       4.58
 Minus side of path:                     928 steps. Energy=    -388.9251328       time=       4.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1280303  5.6021         -386.5259641  2.3992         -388.9251328  25.573  22.032   4.030  35.982
        *NEW* (Placed in 9)                                     Known (#8)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5448.2    
 decide> The unconnected minima in the chain and their distances are:
     7       17.60     8 
 

 tryconnect> 175-iteration DNEB run for minima 7_F and 8_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.8511 Dev= 1.76% S= 20.01 time= 1.37
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   8.56
 isnewts> transition state is the same as number        7 energy=     -386.5259641264
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1068 steps. Energy=    -392.1280303       time=       5.07
 Minus side of path:                     924 steps. Energy=    -388.9251328       time=       2.78

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1280303  5.6021         -386.5259641  2.3992         -388.9251328  25.573  22.033   4.031  35.975
        Known (#9)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     5837.9    
 decide> The unconnected minima in the chain and their distances are:
     7       18.01     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 7_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 175 RMS= 0.2538 Dev= 1.91% S= 19.82 time= 1.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=  17.24

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     869 steps. Energy=    -392.1280303       time=       2.67
 Minus side of path:                     910 steps. Energy=    -392.6910093       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.1280303 0.31097         -391.8170643 0.87395         -392.6910093   3.677   3.446   8.008  18.107
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     6393.4    
 decide> The unconnected minima in the chain and their distances are:
     5       14.73     8 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 805 RMS= 0.4324 Dev= 1.73% S= 18.75 time= 27.06
 Following    2 images are candidates for TS:   13   16  
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=  12.67
 isnewts> transition state is the same as number        7 energy=     -386.5259641264
 tryconnect> Will not repeat search for TS      2 same as TS      7

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     987 steps. Energy=    -392.3908418       time=       2.62
 Minus side of path:                     919 steps. Energy=    -389.9177144       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.3908418  2.8319         -389.5588976 0.35882         -389.9177144  14.288  13.478   2.444  59.325
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     901.56    
 decide> The unconnected minima in the chain and their distances are:
     5        9.30    12    11        4.60    10 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2078 Dev= 0.11% S= 9.49 time= 0.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   4.95
 isnewts> transition state is the same as number       10 energy=     -389.5588976428
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     920 steps. Energy=    -389.9177144       time=       3.32
 Minus side of path:                     992 steps. Energy=    -392.3908418       time=       4.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.9177144 0.35882         -389.5588976  2.8319         -392.3908418  14.287  13.478   2.443  59.362
        Known (#12)                                             Known (#11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0442 Dev= 0.03% S= 4.61 time= 0.26
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   4.74

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     916 steps. Energy=    -392.6910093       time=       2.22
 Minus side of path:                     986 steps. Energy=    -392.7824785       time=       2.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6910093 0.76046E-02     -392.6834047 0.99074E-01     -392.7824785   4.247   4.170  21.512   6.740
        Known (#10)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1803.1    
 decide> The unconnected minima in the chain and their distances are:
     5        9.30    12    11        4.60    10 
 

 tryconnect> 735-iteration DNEB run for minima 5_F and 12_U using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 735 RMS= 0.1006 Dev= 4.86% S= 13.51 time= 22.43
 Following    1 images are candidates for TS:   20  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   4.07
 isnewts> transition state is the same as number       10 energy=     -389.5588976427
 tryconnect> Will not repeat search for TS      1 same as TS     10

 tryconnect> 350-iteration DNEB run for minima 10_S and 11_U using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0081 Dev= 3.29% S= 5.08 time= 5.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:   10  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     948 steps. Energy=    -392.6910093       time=       3.83
 Minus side of path:                     860 steps. Energy=    -392.3908418       time=       2.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -392.6910093 0.30045         -392.3905629 0.27890E-03     -392.3908418   4.706   4.597   2.801  51.776
        Known (#10)                                             Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2391.9    
 decide> The unconnected minima in the chain and their distances are:
     7       13.37    12 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3849 Dev= 0.63% S= 14.38 time= 0.86
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   6.27

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     971 steps. Energy=    -393.4402301       time=       2.63
 Minus side of path:                     943 steps. Energy=    -392.6910093       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4402301  1.2789         -392.1613484 0.52966         -392.6910093   5.499   5.311  14.316  10.128
        *NEW* (Placed in 14)                                    Known (#10)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2413.3    
 decide> The unconnected minima in the chain and their distances are:
     5        9.30    12 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 12_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 805 RMS= 0.0621 Dev= 5.35% S= 13.59 time= 26.47
 Following    1 images are candidates for TS:   21  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.57
 isnewts> transition state is the same as number       10 energy=     -389.5588976428
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3907.7    
 decide> The unconnected minima in the chain and their distances are:
     4       15.75    12 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2542 Dev= 0.59% S= 16.89 time= 0.87
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   6.11
 isnewts> transition state is the same as number       14 energy=     -392.1613484024
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     936 steps. Energy=    -393.4402301       time=       2.89
 Minus side of path:                     912 steps. Energy=    -392.6910093       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4402301  1.2789         -392.1613484 0.52966         -392.6910093   5.499   5.311  14.302  10.138
        Known (#14)                                             Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     4783.9    
 decide> The unconnected minima in the chain and their distances are:
     7       13.37    12 
 

 tryconnect> 805-iteration DNEB run for minima 7_F and 12_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 805 RMS= 0.1301 Dev= 4.48% S= 17.93 time= 26.68
 Following    2 images are candidates for TS:    3   22  
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=   7.63
 isnewts> transition state is the same as number        4 energy=     -398.4902217482
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       10 energy=     -389.5588976430
 tryconnect> Will not repeat search for TS      2 same as TS     10

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     827 steps. Energy=    -398.4972629       time=       1.81
 Minus side of path:                     979 steps. Energy=    -399.1685508       time=       2.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -398.4972629 0.70411E-02     -398.4902217 0.67833         -399.1685508   8.717   8.348   4.104  35.328
        Known (#7)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     6315.2    
 decide> The unconnected minima in the chain and their distances are:
     5       18.48    11 
 

 tryconnect> 175-iteration DNEB run for minima 5_F and 11_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1612 Dev= 0.47% S= 19.16 time= 1.30
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.53
 isnewts> transition state is the same as number       14 energy=     -392.1613484022
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     6580.9    
 decide> The unconnected minima in the chain and their distances are:
     3       18.74    11 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 11_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0714 Dev= 0.17% S= 19.21 time= 1.29
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.04
 isnewts> transition state is the same as number       14 energy=     -392.1613484020
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7118.7    
 decide> The unconnected minima in the chain and their distances are:
     4       19.24     8 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 8_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1959 Dev= 1.87% S= 21.41 time= 1.29
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.14
 isnewts> transition state is the same as number       10 energy=     -389.5588976429
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     7248.5    
 decide> The unconnected minima in the chain and their distances are:
     5       15.36     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0781 Dev= 5.86% S= 20.92 time= 26.12
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.74
 isnewts> transition state is the same as number       10 energy=     -389.5588976424
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 14 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     7597.3    
 decide> The unconnected minima in the chain and their distances are:
     6       19.66    12 
 

 tryconnect> 175-iteration DNEB run for minima 6_F and 12_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1379 Dev= 0.86% S= 21.40 time= 1.33
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   2.78
 isnewts> transition state is the same as number        3 energy=     -396.9957708305
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     902 steps. Energy=    -397.2431617       time=       2.12
 Minus side of path:                     894 steps. Energy=    -399.1685508       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -397.2431617 0.24739         -396.9957708  2.1728         -399.1685508  18.870  18.500   8.288  17.496
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7612.5    
 decide> The unconnected minima in the chain and their distances are:
     3       19.67    13 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 13_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1507 Dev= 0.17% S= 20.10 time= 1.29
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   3.47

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     958 steps. Energy=    -393.4721885       time=       2.26
 Minus side of path:                     950 steps. Energy=    -392.7824785       time=       2.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4721885  1.2804         -392.1917519 0.59073         -392.7824785   6.095   5.610  14.128  10.263
        *NEW* (Placed in 15)                                    Known (#13)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     7471.3    
 decide> The unconnected minima in the chain and their distances are:
     3       19.55    15 
 

 tryconnect> 175-iteration DNEB run for minima 3_F and 15_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0536 Dev= 0.07% S= 19.84 time= 1.29
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   4.61

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     924 steps. Energy=    -393.4721885       time=       2.15
 Minus side of path:                     913 steps. Energy=    -394.0488006       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.4721885 0.73626E-01     -393.3985625 0.65024         -394.0488006  13.582  13.296   1.988  72.927
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 16 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     745.87    
 decide> The unconnected minima in the chain and their distances are:
     3        9.07    16 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0556 Dev= 0.01% S= 9.09 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   4.26

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     947 steps. Energy=    -394.0488006       time=       2.21
 Minus side of path:                     885 steps. Energy=    -393.8368296       time=       1.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -394.0488006 0.21232         -393.8364773 0.35233E-03     -393.8368296   1.721   1.716   2.805  51.700
        Known (#16)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     585.20    
 decide> The unconnected minima in the chain and their distances are:
     3        8.36    17 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0519 Dev= 0.01% S= 8.38 time= 0.26
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.32

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     923 steps. Energy=    -393.8368296       time=       2.13
 Minus side of path:                     907 steps. Energy=    -393.7895183       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.8368296 0.86306E-01     -393.7505234 0.38995E-01     -393.7895183   8.683   8.365   4.397  32.978
        Known (#17)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -389.1268325 0.35063        -388.7762058 0.14893        -388.9251328   3.316   3.180   6.804  21.311
   7     -388.9251328  2.3992        -386.5259641  5.6021        -392.1280303  25.573  22.032   4.030  35.982
   9     -392.1280303 0.31097        -391.8170643 0.87395        -392.6910093   3.677   3.446   8.008  18.107
  12     -392.6910093 0.76046E-02    -392.6834047 0.99074E-01    -392.7824785   4.247   4.170  21.512   6.740
  18     -392.7824785 0.59073        -392.1917519  1.2804        -393.4721885   6.095   5.610  14.128  10.263
  19     -393.4721885 0.73626E-01    -393.3985625 0.65024        -394.0488006  13.582  13.296   1.988  72.927
  20     -394.0488006 0.21232        -393.8364773 0.35233E-03    -393.8368296   1.721   1.716   2.805  51.700
  21     -393.8368296 0.86306E-01    -393.7505234 0.38995E-01    -393.7895183   8.683   8.365   4.397  32.978
   2     -393.7895183 0.35714E-01    -393.7538042 0.36557E-01    -393.7903615   3.548   3.480   2.242  64.679

 Number of TS in the path       =      9
 Number of cycles               =     22

 Elapsed time=                               448.33
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            174670 time=         241.94 %= 54.0
 OPTIM> # of energy+gradient+Hessian calls=      1404 time=           7.30 %=  1.6
