
 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     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
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 12:22:51 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 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>  237 Cartesian coordinates will be optimised for   79 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           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.4710602     RMS force=    0.9269135232E-06
 OPTIM> Final energy  =    -292.6173548     RMS force=    0.8313141690E-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=     2781.4    
 decide> The unconnected minima in the chain and their distances are:
     2       14.06     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3223 Dev= 0.69% S= 16.59 time= 0.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   1.36

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     627 steps. Energy=    -288.0992341       time=       0.56
 Minus side of path:                     518 steps. Energy=    -286.4076127       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  1.7087         -286.3905640 0.17049E-01     -286.4076127  10.621   9.924   2.136  36.979
        *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      2 steps with      2 missing connections, weight=     2178.3    
 decide> The unconnected minima in the chain and their distances are:
     2        6.94     4     4       12.26     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2959 Dev= 0.21% S= 7.08 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   1.00
 isnewts> transition state is the same as number        1 energy=     -286.3905639819
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     497 steps. Energy=    -286.4076127       time=       0.42
 Minus side of path:                     613 steps. Energy=    -288.0992341       time=       0.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.4076127 0.17049E-01     -286.3905640  1.7087         -288.0992341  10.625   9.928   2.117  37.313
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4700 Dev= 0.61% S= 14.44 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.15

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     495 steps. Energy=    -285.3740167       time=       0.41
 Minus side of path:                     517 steps. Energy=    -285.7877377       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3740167 0.46547         -284.9085467 0.87919         -285.7877377  10.611  10.239   1.809  43.666
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     1667.5    
 decide> The unconnected minima in the chain and their distances are:
     2        6.94     4     4        9.39     6     5        5.55     1 
 

 tryconnect> 525-iteration DNEB run for minima 2_F and 4_U using 15 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 525 RMS= 0.0287 Dev= 6.77% S= 8.49 time= 4.57
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   1.07

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     526 steps. Energy=    -288.5127903       time=       0.44
 Minus side of path:                     501 steps. Energy=    -288.0992341       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5127903 0.43195         -288.0808361 0.18398E-01     -288.0992341   4.544   4.375  12.654   6.243
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5396 Dev= 0.19% S= 9.60 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     466 steps. Energy=    -285.7877377       time=       0.37
 Minus side of path:                     492 steps. Energy=    -289.3038214       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7877377 0.14003E-01     -285.7737345  3.5301         -289.3038214   5.047   4.957   2.900  27.243
        Known (#6)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.5306 Dev= 2.05% S= 8.15 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     564 steps. Energy=    -284.4994382       time=       0.48
 Minus side of path:                     546 steps. Energy=    -284.9605414       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.4994382  2.4054         -282.0940853  2.8665         -284.9605414  10.066   5.509  15.190   5.201
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1154.9    
 decide> The unconnected minima in the chain and their distances are:
     2        9.33     8     5        5.55     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2759 Dev= 0.14% S= 9.59 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     489 steps. Energy=    -292.6173548       time=       0.40
 Minus side of path:                     444 steps. Energy=    -292.3041812       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6173548 0.35434         -292.2630158 0.41165E-01     -292.3041812   4.461   4.364   3.496  22.596
        Known (#2)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 5_U using 12 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 420 RMS= 0.1805 Dev= 7.62% S= 12.36 time= 2.84
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         34
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         42
 DNEB run yielded 2 true transition state(s) time=   1.66

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     533 steps. Energy=    -290.3050394       time=       0.46
 Minus side of path:                     563 steps. Energy=    -289.6354689       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394  2.8647         -287.4402978  2.1952         -289.6354689   9.847   5.477  15.188   5.201
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     527 steps. Energy=    -285.3740167       time=       0.48
 Minus side of path:                     522 steps. Energy=    -284.4994382       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3740167  1.3559         -284.0180863 0.48135         -284.4994382   6.440   6.123   2.816  28.054
        Known (#5)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     991.91    
 decide> The unconnected minima in the chain and their distances are:
    11        8.70     8    10        2.44    12    12        6.84     1 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.0343 Dev= 0.18% S= 8.91 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     449 steps. Energy=    -289.3038214       time=       0.36
 Minus side of path:                     565 steps. Energy=    -292.6173548       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3038214 0.49810         -288.8057206  3.8116         -292.6173548   9.879   9.332   2.487  31.763
        Known (#8)                                              Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 10_F and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.6096 Dev= 1.23% S= 2.75 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     511 steps. Energy=    -284.9605414       time=       0.41
 Minus side of path:                     510 steps. Energy=    -286.1546159       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9605414 0.12975         -284.8307925  1.3238         -286.1546159   4.691   4.452   2.444  32.328
        Known (#10)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2726 Dev= 0.15% S= 6.95 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     515 steps. Energy=    -290.3050394       time=       0.42
 Minus side of path:                     513 steps. Energy=    -291.3147369       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394 0.16172         -290.1433179  1.1714         -291.3147369   4.675   4.540   2.274  34.736
        Known (#12)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     79.465    
 decide> The unconnected minima in the chain and their distances are:
     9        2.50    13    15        3.99     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 13_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.5611 Dev= 0.39% S= 2.84 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number        9 energy=     -284.0180863403
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     520 steps. Energy=    -284.4994382       time=       0.42
 Minus side of path:                     543 steps. Energy=    -285.3740167       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.4994382 0.48135         -284.0180863  1.3559         -285.3740167   6.440   6.124   2.812  28.097
        Known (#9)                                              Known (#5)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2350 Dev= 0.12% S= 4.05 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     509 steps. Energy=    -290.4710602       time=       0.41
 Minus side of path:                     528 steps. Energy=    -291.3147369       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602 0.37980         -290.0912590  1.2235         -291.3147369   4.428   3.995   7.528  10.494
        Known (#1)                                              Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     16.595    
 decide> The unconnected minima in the chain and their distances are:
    14        2.55    15 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.4175 Dev= 1.76% S= 2.85 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     484 steps. Energy=    -294.5432482       time=       0.39
 Minus side of path:                     628 steps. Energy=    -291.3147369       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5432482  7.9656         -286.5776762  4.7371         -291.3147369  12.085   8.950  10.121   7.805
        *NEW* (Placed in 16)                                    Known (#15)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     28.933    
 decide> The unconnected minima in the chain and their distances are:
    10        2.44    12 
 

 tryconnect> 175-iteration DNEB run for minima 10_F and 12_S using 5 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 1.0325 Dev= 4.50% S= 3.41 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     645 steps. Energy=    -290.3050394       time=       0.57
 Minus side of path:                     509 steps. Energy=    -293.7080113       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394  4.1854         -286.1196020  7.5884         -293.7080113  11.717   8.814  10.182   7.759
        Known (#12)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     31.415    
 decide> The unconnected minima in the chain and their distances are:
     9        2.50    13 
 

 tryconnect> 175-iteration DNEB run for minima 9_F and 13_S using 5 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.1176 Dev= 1.78% S= 3.32 time= 0.52
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   1.08

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     660 steps. Energy=    -289.6354689       time=       0.63
 Minus side of path:                     498 steps. Energy=    -293.2757925       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  3.9703         -285.6651900  7.6106         -293.2757925  11.727   8.850  10.192   7.751
        Known (#13)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     33.191    
 decide> The unconnected minima in the chain and their distances are:
    14        2.55    15 
 

 tryconnect> 175-iteration DNEB run for minima 14_F and 15_S using 5 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.1348 Dev= 1.79% S= 3.37 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.93
 isnewts> transition state is the same as number       15 energy=     -286.5776762095
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     491 steps. Energy=    -294.5432482       time=       0.39
 Minus side of path:                     621 steps. Energy=    -291.3147369       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5432482  7.9656         -286.5776762  4.7371         -291.3147369  12.089   8.953  10.105   7.818
        Known (#16)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     43.399    
 decide> The unconnected minima in the chain and their distances are:
    10        2.44    12 
 

 tryconnect> 350-iteration DNEB run for minima 10_F and 12_S using 10 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 350 RMS= 0.0512 Dev= 6.14% S= 4.74 time= 2.00
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number       16 energy=     -286.1196019763
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     647 steps. Energy=    -290.3050394       time=       0.60
 Minus side of path:                     500 steps. Energy=    -293.7080113       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394  4.1854         -286.1196020  7.5884         -293.7080113  11.710   8.808  10.236   7.718
        Known (#12)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     47.122    
 decide> The unconnected minima in the chain and their distances are:
     9        2.50    13 
 

 tryconnect> 350-iteration DNEB run for minima 9_F and 13_S using 10 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 350 RMS= 0.2137 Dev= 5.09% S= 4.53 time= 1.97
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number       17 energy=     -285.6651899809
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     657 steps. Energy=    -289.6354689       time=       0.58
 Minus side of path:                     521 steps. Energy=    -293.2757925       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  3.9703         -285.6651900  7.6106         -293.2757925  11.724   8.848  10.207   7.739
        Known (#13)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     49.786    
 decide> The unconnected minima in the chain and their distances are:
    14        2.55    15 
 

 tryconnect> 350-iteration DNEB run for minima 14_F and 15_S using 10 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 350 RMS= 0.3423 Dev= 6.49% S= 4.70 time= 1.98
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number       15 energy=     -286.5776762095
 tryconnect> Will not repeat search for TS      1 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     101.53    
 decide> The unconnected minima in the chain and their distances are:
    14        4.67     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3724 Dev= 2.59% S= 5.01 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     515 steps. Energy=    -286.1546159       time=       0.42
 Minus side of path:                     518 steps. Energy=    -285.3740167       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159  1.2138         -284.9407906 0.43323         -285.3740167   4.291   3.917   7.737  10.211
        Known (#14)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     22.064    
 decide> The unconnected minima in the chain and their distances are:
    19        2.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.5727 Dev= 1.79% S= 3.13 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     491 steps. Energy=    -285.3740167       time=       0.40
 Minus side of path:                     512 steps. Energy=    -285.7877377       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3740167 0.46547         -284.9085467 0.87919         -285.7877377  10.611  10.239   1.809  43.666
        Known (#19)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     44.129    
 decide> The unconnected minima in the chain and their distances are:
    19        2.80     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 19_F using 6 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 0.4813 Dev= 4.77% S= 3.88 time= 0.72
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     633 steps. Energy=    -290.4710602       time=       0.55
 Minus side of path:                     501 steps. Energy=    -293.8953551       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  4.6270         -285.8440612  8.0513         -293.8953551  12.047   8.925   9.985   7.912
        Known (#1)                                              *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 21 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     66.193    
 decide> The unconnected minima in the chain and their distances are:
    19        2.80     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 19_F using 12 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 420 RMS= 0.0564 Dev= 6.83% S= 4.98 time= 2.87
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number       23 energy=     -285.8440612109
 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:                     622 steps. Energy=    -290.4710602       time=       0.54
 Minus side of path:                     492 steps. Energy=    -293.8953551       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  4.6270         -285.8440612  8.0513         -293.8953551  12.051   8.927   9.986   7.911
        Known (#1)                                              Known (#21)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 21 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     113.97    
 decide> The unconnected minima in the chain and their distances are:
    19        4.85    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 2.5278 Dev= 1.34% S= 5.24 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.58
 isnewts> transition state is the same as number       21 energy=     -284.9407905828
 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:                     533 steps. Energy=    -286.1546159       time=       0.45
 Minus side of path:                     525 steps. Energy=    -285.3740167       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159  1.2138         -284.9407906 0.43323         -285.3740167   4.291   3.917   7.741  10.205
        Known (#14)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 21 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     120.04    
 decide> The unconnected minima in the chain and their distances are:
    14        4.93    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.5387 Dev= 1.42% S= 5.17 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number       11 energy=     -284.8307925000
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 26 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     541 steps. Energy=    -284.9605414       time=       0.44
 Minus side of path:                     524 steps. Energy=    -286.1546159       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9605414 0.12975         -284.8307925  1.3238         -286.1546159   4.691   4.452   2.444  32.329
        Known (#10)                                             Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 21 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     149.62    
 decide> The unconnected minima in the chain and their distances are:
    10        5.31    15 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4519 Dev= 1.70% S= 5.67 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.56
 isnewts> transition state is the same as number       11 energy=     -284.8307925000
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 21 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     187.70    
 decide> The unconnected minima in the chain and their distances are:
    10        5.73    13 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 13_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.1212 Dev= 1.90% S= 8.15 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number        6 energy=     -282.0940853411
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     566 steps. Energy=    -284.4994382       time=       0.47
 Minus side of path:                     547 steps. Energy=    -284.9605414       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.4994382  2.4054         -282.0940853  2.8665         -284.9605414  10.066   5.511  15.136   5.219
        Known (#9)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 21 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     203.07    
 decide> The unconnected minima in the chain and their distances are:
    14        4.67     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 14_F using 10 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 350 RMS= 0.1820 Dev= 4.79% S= 7.21 time= 1.99
 Following    2 images are candidates for TS:    2   10  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   1.28
 isnewts> transition state is the same as number       14 energy=     -290.0912589571
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 28 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     509 steps. Energy=    -290.4710602       time=       0.41
 Minus side of path:                     513 steps. Energy=    -291.3147369       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602 0.37980         -290.0912590  1.2235         -291.3147369   4.428   3.995   7.520  10.506
        Known (#1)                                              Known (#15)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     476 steps. Energy=    -286.1546159       time=       0.38
 Minus side of path:                     491 steps. Energy=    -286.1852220       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159 0.59996         -285.5546584 0.63056         -286.1852220   9.852   9.670   1.996  39.587
        Known (#14)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     227.94    
 decide> The unconnected minima in the chain and their distances are:
    19        4.85    15 
 

 tryconnect> 385-iteration DNEB run for minima 15_S and 19_F using 11 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 385 RMS= 0.1401 Dev= 3.76% S= 6.49 time= 2.41
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.37
 isnewts> transition state is the same as number       14 energy=     -290.0912589571
 tryconnect> Will not repeat search for TS      1 same as TS     14
 isnewts> transition state is the same as number       23 energy=     -285.8440612109
 tryconnect> Will not repeat search for TS      2 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     240.09    
 decide> The unconnected minima in the chain and their distances are:
    14        4.93    12 
 

 tryconnect> 385-iteration DNEB run for minima 12_S and 14_F using 11 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 385 RMS= 0.1131 Dev= 7.88% S= 7.36 time= 2.40
 Following    2 images are candidates for TS:    2   10  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.39
 isnewts> transition state is the same as number       12 energy=     -290.1433179273
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       15 energy=     -286.5776762095
 tryconnect> Will not repeat search for TS      2 same as TS     15

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     522 steps. Energy=    -290.3050394       time=       0.43
 Minus side of path:                     528 steps. Energy=    -291.3147369       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394 0.16172         -290.1433179  1.1714         -291.3147369   4.675   4.540   2.274  34.736
        Known (#12)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 22 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     244.55    
 decide> The unconnected minima in the chain and their distances are:
     9        6.25    12 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 12_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8328 Dev= 0.95% S= 8.56 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        119
 DNEB run yielded 1 true transition state(s) time=   2.92

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     617 steps. Energy=    -286.1336633       time=       0.52
 Minus side of path:                     566 steps. Energy=    -284.4994382       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1336633  3.2285         -282.9051471  1.5943         -284.4994382  24.872  22.761   2.370  33.329
        *NEW* (Placed in 23)                                    Known (#9)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     291.72    
 decide> The unconnected minima in the chain and their distances are:
     5        6.63    15 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0710 Dev= 2.21% S= 8.42 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number        6 energy=     -282.0940853411
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     294.30    
 decide> The unconnected minima in the chain and their distances are:
     5        6.65    13 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 13_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.4968 Dev= 0.87% S= 6.89 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.65
 isnewts> transition state is the same as number        9 energy=     -284.0180863403
 tryconnect> Will not repeat search for TS      1 same as TS      9
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     299.25    
 decide> The unconnected minima in the chain and their distances are:
    10        5.31    15 
 

 tryconnect> 420-iteration DNEB run for minima 10_F and 15_S using 12 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 420 RMS= 0.0704 Dev= 4.32% S= 7.39 time= 2.86
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   1.44
 isnewts> transition state is the same as number       16 energy=     -286.1196019763
 tryconnect> Will not repeat search for TS      1 same as TS     16
 isnewts> transition state is the same as number       12 energy=     -290.1433179272
 tryconnect> Will not repeat search for TS      2 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     304.60    
 decide> The unconnected minima in the chain and their distances are:
    14        4.67     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 14_F using 20 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      47.64941469    
 Double-ended search iterations= 700 RMS= 0.7105 Dev= 3.96% S= 5.90 time= 7.91
 Following    2 images are candidates for TS:    6   18  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   1.46
 isnewts> transition state is the same as number       14 energy=     -290.0912589571
 tryconnect> Will not repeat search for TS      1 same as TS     14
 isnewts> transition state is the same as number       15 energy=     -286.5776762095
 tryconnect> Will not repeat search for TS      2 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     323.13    
 decide> The unconnected minima in the chain and their distances are:
    19        6.86    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.6349 Dev= 0.82% S= 7.16 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.55
 isnewts> transition state is the same as number       21 energy=     -284.9407905827
 tryconnect> Will not repeat search for TS      1 same as TS     21
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     341.91    
 decide> The unconnected minima in the chain and their distances are:
    19        4.85    15 
 

 tryconnect> 700-iteration DNEB run for minima 15_S and 19_F using 20 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 700 RMS= 0.1342 Dev= 4.88% S= 7.01 time= 7.94
 Following    2 images are candidates for TS:    9   18  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=   1.36
 isnewts> transition state is the same as number       14 energy=     -290.0912589571
 tryconnect> Will not repeat search for TS      1 same as TS     14
 isnewts> transition state is the same as number       23 energy=     -285.8440612109
 tryconnect> Will not repeat search for TS      2 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     360.13    
 decide> The unconnected minima in the chain and their distances are:
    14        4.93    12 
 

 tryconnect> 735-iteration DNEB run for minima 12_S and 14_F using 21 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 735 RMS= 0.0667 Dev= 5.57% S= 8.46 time= 8.82
 Following    2 images are candidates for TS:    4   19  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   1.31
 isnewts> transition state is the same as number       12 energy=     -290.1433179273
 tryconnect> Will not repeat search for TS      1 same as TS     12
 isnewts> transition state is the same as number       15 energy=     -286.5776762095
 tryconnect> Will not repeat search for TS      2 same as TS     15
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     362.10    
 decide> The unconnected minima in the chain and their distances are:
    10        7.13     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3259 Dev= 1.28% S= 7.51 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.77
 isnewts> transition state is the same as number       11 energy=     -284.8307925000
 tryconnect> Will not repeat search for TS      1 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     375.40    
 decide> The unconnected minima in the chain and their distances are:
    10        5.73    13 
 

 tryconnect> 455-iteration DNEB run for minima 10_F and 13_S using 13 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 455 RMS= 0.1463 Dev= 4.68% S= 11.64 time= 3.34
 Following    2 images are candidates for TS:    2    7  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        139
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   4.71
 isnewts> transition state is the same as number        8 energy=     -287.4402978282
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     564 steps. Energy=    -288.1466034       time=       0.45
 Minus side of path:                     503 steps. Energy=    -284.9605414       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1466034  4.2647         -283.8818571  1.0787         -284.9605414  19.775  18.347   2.009  39.326
        *NEW* (Placed in 24)                                    Known (#10)
 Unconnected minimum 24 found its way to F set.

 >>>>>  Path run for ts 33 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     554 steps. Energy=    -289.6354689       time=       0.52
 Minus side of path:                     542 steps. Energy=    -290.3050394       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  2.1952         -287.4402978  2.8647         -290.3050394   9.847   5.479  15.124   5.224
        Known (#13)                                             Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 24 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     429.37    
 decide> The unconnected minima in the chain and their distances are:
    14        7.54    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7821 Dev= 1.28% S= 9.21 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number        6 energy=     -282.0940853411
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 24 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     448.87    
 decide> The unconnected minima in the chain and their distances are:
    10        5.31    15 
 

 tryconnect> 770-iteration DNEB run for minima 10_F and 15_S using 22 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 770 RMS= 0.0526 Dev= 4.72% S= 8.75 time= 9.51
 Following    2 images are candidates for TS:    4   13  
 Converged to TS (number of iterations):         31
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   1.35
 isnewts> transition state is the same as number       16 energy=     -286.1196019763
 tryconnect> Will not repeat search for TS      1 same as TS     16
 isnewts> transition state is the same as number       12 energy=     -290.1433179272
 tryconnect> Will not repeat search for TS      2 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 24 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     489.09    
 decide> The unconnected minima in the chain and their distances are:
     9        6.25    12 
 

 tryconnect> 490-iteration DNEB run for minima 9_F and 12_S using 14 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 490 RMS= 0.1294 Dev= 4.08% S= 12.46 time= 3.84
 Following    2 images are candidates for TS:    3    9  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         68
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.94
 isnewts> transition state is the same as number       31 energy=     -282.9051471058
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        8 energy=     -287.4402978281
 tryconnect> Will not repeat search for TS      2 same as TS      8

 >>>>>  Path run for ts 34 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     603 steps. Energy=    -286.1336633       time=       0.50
 Minus side of path:                     572 steps. Energy=    -284.4994382       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1336633  3.2285         -282.9051471  1.5943         -284.4994382  24.869  22.757   2.390  33.058
        Known (#23)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 24 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     514.15    
 decide> The unconnected minima in the chain and their distances are:
     5        5.55     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 805 RMS= 0.1112 Dev= 5.71% S= 18.46 time= 10.37
 Following    3 images are candidates for TS:    2   10   23  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         22
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         63
 DNEB run yielded 3 true transition state(s) time=   2.29
 isnewts> transition state is the same as number       14 energy=     -290.0912589571
 tryconnect> Will not repeat search for TS      1 same as TS     14
 isnewts> transition state is the same as number        8 energy=     -287.4402978281
 tryconnect> Will not repeat search for TS      2 same as TS      8

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     541 steps. Energy=    -285.3740167       time=       0.44
 Minus side of path:                     588 steps. Energy=    -283.9518722       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3740167  1.5096         -283.8644601 0.87412E-01     -283.9518722  14.076  13.498   2.702  29.239
        Known (#5)                                              *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 25 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     541.16    
 decide> The unconnected minima in the chain and their distances are:
    19        8.15    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 19_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3511 Dev= 1.79% S= 10.25 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     550 steps. Energy=    -284.9605414       time=       0.45
 Minus side of path:                     557 steps. Energy=    -284.4994382       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9605414  2.8665         -282.0940853  2.4054         -284.4994382  10.065   5.507  15.263   5.176
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 27 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     51.667    
 decide> The unconnected minima in the chain and their distances are:
     9        2.70    26    26        3.17    13 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 26_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4125 Dev= 0.60% S= 3.19 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.76
 isnewts> transition state is the same as number        9 energy=     -284.0180863402
 tryconnect> Will not repeat search for TS      1 same as TS      9

 tryconnect> 70-iteration DNEB run for minima 13_S and 26_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 1.2558 Dev= 2.28% S= 3.69 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     529 steps. Energy=    -285.3740167       time=       0.43
 Minus side of path:                     511 steps. Energy=    -286.1546159       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3740167 0.43323         -284.9407906  1.2138         -286.1546159   4.291   3.917   7.737  10.210
        Known (#5)                                              *NEW* (Placed in 28)
 Unconnected minimum 28 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 28 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     83.656    
 decide> The unconnected minima in the chain and their distances are:
    10        2.70    27    26        3.17    13 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 27_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3074 Dev= 0.60% S= 3.20 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     530 steps. Energy=    -284.4994382       time=       0.43
 Minus side of path:                     525 steps. Energy=    -285.3740167       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.4994382 0.48135         -284.0180863  1.3559         -285.3740167   6.440   6.123   2.816  28.054
        Known (#27)                                             Known (#19)
 Unconnected minimum 27 found its way to F set.

 tryconnect> 245-iteration DNEB run for minima 13_S and 26_F using 7 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 245 RMS= 0.1780 Dev= 3.34% S= 4.85 time= 0.97
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.46

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     534 steps. Energy=    -289.6354689       time=       0.44
 Minus side of path:                     512 steps. Energy=    -290.4710602       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689 0.45183         -289.1836394  1.2874         -290.4710602   7.244   6.890   2.690  29.370
        Known (#13)                                             *NEW* (Placed in 29)
 Unconnected minimum 29 found its way to S set.

 >>>>>  Path run for ts 40 ...
 Plus  side of path:                     523 steps. Energy=    -286.1546159       time=       0.43
 Minus side of path:                     506 steps. Energy=    -284.9605414       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159  1.3238         -284.8307925 0.12975         -284.9605414   4.691   4.452   2.444  32.328
        Known (#28)                                             Known (#26)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 29 minima and 40 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     22.064    
 decide> The unconnected minima in the chain and their distances are:
     5        2.80    29 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 29_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.0484 Dev= 3.43% S= 3.11 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number        3 energy=     -284.9085467017
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 41 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     534 steps. Energy=    -285.7877377       time=       0.45
 Minus side of path:                     510 steps. Energy=    -285.3740167       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.7877377 0.87919         -284.9085467 0.46547         -285.3740167  10.704  10.299   1.716  46.036
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 29 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     44.129    
 decide> The unconnected minima in the chain and their distances are:
     5        2.80    29 
 

 tryconnect> 210-iteration DNEB run for minima 5_F and 29_S using 6 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 210 RMS= 0.1371 Dev= 9.82% S= 4.18 time= 0.72
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     623 steps. Energy=    -290.4710602       time=       0.54
 Minus side of path:                     491 steps. Energy=    -293.8953551       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  4.6270         -285.8440612  8.0513         -293.8953551  12.042   8.920  10.015   7.888
        Known (#29)                                             *NEW* (Placed in 30)
 Unconnected minimum 30 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 30 minima and 42 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     66.193    
 decide> The unconnected minima in the chain and their distances are:
     5        2.80    29 
 

 tryconnect> 420-iteration DNEB run for minima 5_F and 29_S using 12 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 420 RMS= 1.2884 Dev= 7.71% S= 5.06 time= 2.85
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.87
 isnewts> transition state is the same as number       42 energy=     -285.8440612109
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 43 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     623 steps. Energy=    -290.4710602       time=       0.54
 Minus side of path:                     488 steps. Energy=    -293.8953551       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  4.6270         -285.8440612  8.0513         -293.8953551  12.046   8.923  10.013   7.890
        Known (#29)                                             Known (#30)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 30 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     66.273    
 decide> The unconnected minima in the chain and their distances are:
    27        4.05    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 27_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.4125 Dev= 0.52% S= 4.59 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.87
 isnewts> transition state is the same as number       38 energy=     -284.0180863403
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 44 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     534 steps. Energy=    -285.3740167       time=       0.44
 Minus side of path:                     542 steps. Energy=    -284.4994382       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.3740167  1.3559         -284.0180863 0.48135         -284.4994382   6.440   6.123   2.816  28.050
        Known (#19)                                             Known (#27)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 30 minima and 44 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     95.969    
 decide> The unconnected minima in the chain and their distances are:
    26        3.17    13 
 

 tryconnect> 455-iteration DNEB run for minima 13_S and 26_F using 13 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 455 RMS= 0.2713 Dev= 4.88% S= 5.66 time= 3.32
 Following    2 images are candidates for TS:    3   11  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   1.66
 isnewts> transition state is the same as number       39 energy=     -289.1836394476
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 45 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     507 steps. Energy=    -289.6354689       time=       0.43
 Minus side of path:                     526 steps. Energy=    -290.4710602       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689 0.45183         -289.1836394  1.2874         -290.4710602   7.243   6.890   2.690  29.371
        Known (#13)                                             Known (#29)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 46 ...
 Plus  side of path:                     496 steps. Energy=    -293.7080113       time=       0.42
 Minus side of path:                     652 steps. Energy=    -290.3050394       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7080113  7.5884         -286.1196020  4.1854         -290.3050394  11.717   8.814  10.177   7.763
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 32 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     33.008    
 decide> The unconnected minima in the chain and their distances are:
    26        2.44    32    32        2.65    13 
 

 tryconnect> 70-iteration DNEB run for minima 26_F and 32_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.4139 Dev= 4.17% S= 2.73 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number       40 energy=     -284.8307925000
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 47 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     528 steps. Energy=    -286.1546159       time=       0.47
 Minus side of path:                     522 steps. Energy=    -284.9605414       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159  1.3238         -284.8307925 0.12975         -284.9605414   4.691   4.452   2.444  32.330
        Known (#28)                                             Known (#26)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 32_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 72 RMS= 0.5385 Dev= 0.49% S= 3.13 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.93
 isnewts> transition state is the same as number       39 energy=     -289.1836394476
 tryconnect> Will not repeat search for TS      1 same as TS     39
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 32 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      2 missing connections, weight=     57.266    
 decide> The unconnected minima in the chain and their distances are:
    26        2.44    32    31        3.05    18 
 

 tryconnect> 175-iteration DNEB run for minima 26_F and 32_U using 5 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.1555 Dev= 0.99% S= 3.38 time= 0.51
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.92
 isnewts> transition state is the same as number       46 energy=     -286.1196019763
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 48 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     649 steps. Energy=    -290.3050394       time=       0.60
 Minus side of path:                     499 steps. Energy=    -293.7080113       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394  4.1854         -286.1196020  7.5884         -293.7080113  11.714   8.811  10.208   7.739
        Known (#32)                                             Known (#31)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 18_S and 31_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3025 Dev= 2.11% S= 3.53 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         80
 DNEB run yielded 1 true transition state(s) time=   1.55

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     545 steps. Energy=    -293.2757925       time=       0.44
 Minus side of path:                     575 steps. Energy=    -295.3730923       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2757925  1.6195         -291.6563266  3.7168         -295.3730923  24.155  22.158   2.270  34.808
        Known (#18)                                             *NEW* (Placed in 33)
 Unconnected minimum 33 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 33 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     80.482    
 decide> The unconnected minima in the chain and their distances are:
    26        2.44    32    32        2.65    13 
 

 tryconnect> 350-iteration DNEB run for minima 26_F and 32_U using 10 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 350 RMS= 0.0612 Dev= 6.49% S= 4.82 time= 1.97
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number       46 energy=     -286.1196019763
 tryconnect> Will not repeat search for TS      1 same as TS     46

 tryconnect> 210-iteration DNEB run for minima 13_S and 32_U using 6 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2062 Dev= 3.81% S= 4.42 time= 0.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number       39 energy=     -289.1836394476
 tryconnect> Will not repeat search for TS      1 same as TS     39
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 33 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     101.53    
 decide> The unconnected minima in the chain and their distances are:
    28        4.67    29 
 

 tryconnect> 70-iteration DNEB run for minima 28_F and 29_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.4345 Dev= 2.83% S= 4.96 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.61
 isnewts> transition state is the same as number       37 energy=     -284.9407905828
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 50 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     521 steps. Energy=    -286.1546159       time=       0.45
 Minus side of path:                     508 steps. Energy=    -285.3740167       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159  1.2138         -284.9407906 0.43323         -285.3740167   4.291   3.917   7.742  10.204
        Known (#28)                                             Known (#5)
 Alternative path found between members of the F set.
 Number of allowed connection steps reached - exit newconnect

 Elapsed time=                               210.51
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            266743 time=         142.23 %= 67.6
 OPTIM> # of energy+gradient+Hessian calls=      2464 time=           2.69 %=  1.3
