
 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 11:51:22 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


 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)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 142 RMS= 0.7424 Dev= 1.68% S= 16.01 time= 0.33
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         51
 DNEB run yielded 2 true transition state(s) time=   1.91

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     539 steps. Energy=    -290.3050394       time=       0.45
 Minus side of path:                     545 steps. Energy=    -289.6354689       time=       0.45

         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  15.195   5.199
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     507 steps. Energy=    -292.9909246       time=       0.42
 Minus side of path:                     502 steps. Energy=    -288.6490634       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246  4.5009         -288.4900242 0.15904         -288.6490634   7.339   6.935   3.532  22.365
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2674.9    
 decide> The unconnected minima in the chain and their distances are:
     2        5.18     5     6       13.64     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3514 Dev= 0.24% S= 5.27 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     510 steps. Energy=    -292.6173548       time=       0.42
 Minus side of path:                     482 steps. Energy=    -293.3661541       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6173548 0.72419         -291.8931679  1.4730         -293.3661541   4.193   4.026   7.893  10.008
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5708 Dev= 0.67% S= 15.19 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     528 steps. Energy=    -288.6490634       time=       0.44
 Minus side of path:                     492 steps. Energy=    -289.9503353       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634  2.9578         -285.6912487  4.2591         -289.9503353   9.520   8.684   3.448  22.913
        Known (#6)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2787.1    
 decide> The unconnected minima in the chain and their distances are:
     7        3.94     5     5       13.97     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0639 Dev= 0.02% S= 3.96 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=   0.48

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     462 steps. Energy=    -292.9909246       time=       0.37
 Minus side of path:                     468 steps. Energy=    -293.3661541       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246 0.14045E-01     -292.9768792 0.38927         -293.3661541   4.006   3.935   3.297  23.961
        Known (#5)                                              Known (#7)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.5769 Dev= 1.08% S= 15.47 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        117
 DNEB run yielded 1 true transition state(s) time=   1.91

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     758 steps. Energy=    -292.9909246       time=       0.72
 Minus side of path:                     521 steps. Energy=    -284.7606686       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246  8.2746         -284.7163048 0.44364E-01     -284.7606686  22.520  22.134   3.059  25.828
        Known (#5)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3009.8    
 decide> The unconnected minima in the chain and their distances are:
     7       14.44     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 7_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.8609 Dev= 0.56% S= 16.03 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     568 steps. Energy=    -293.3661541       time=       0.51
 Minus side of path:                     451 steps. Energy=    -289.4544614       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3661541  4.2217         -289.1444615 0.31000         -289.4544614   9.449   9.065   2.730  28.935
        Known (#7)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1798.0    
 decide> The unconnected minima in the chain and their distances are:
    10       12.16     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 4.9000 Dev= 1.01% S= 13.41 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     482 steps. Energy=    -286.1546159       time=       0.38
 Minus side of path:                     502 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  39.588
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     335.01    
 decide> The unconnected minima in the chain and their distances are:
    10        4.10    12    11        6.43     1 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1990 Dev= 0.07% S= 4.12 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     478 steps. Energy=    -289.4544614       time=       0.39
 Minus side of path:                     436 steps. Energy=    -286.1852220       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4544614  3.2726         -286.1818453 0.33767E-02     -286.1852220   4.138   4.101   2.979  26.518
        Known (#10)                                             Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.6883 Dev= 1.32% S= 8.18 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=   0.90

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     511 steps. Energy=    -284.9605414       time=       0.41
 Minus side of path:                     514 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  32.329
        *NEW* (Placed in 13)                                    Known (#11)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     341.43    
 decide> The unconnected minima in the chain and their distances are:
    13        2.44     3     4        6.89     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.5268 Dev= 7.05% S= 2.91 time= 0.08
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.63
 isnewts> transition state is the same as number       10 energy=     -284.8307925000
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     537 steps. Energy=    -284.9605414       time=       0.44
 Minus side of path:                     537 steps. Energy=    -286.1546159       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9605414 0.12975         -284.8307925  1.3238         -286.1546159   4.697   4.453   2.435  32.445
        Known (#13)                                             Known (#11)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1165 Dev= 0.17% S= 6.94 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     531 steps. Energy=    -289.6354689       time=       0.44
 Minus side of path:                     508 steps. Energy=    -290.4710602       time=       0.41

         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  29.369
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 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:
    13        2.44     3 
 

 tryconnect> 175-iteration DNEB run for minima 3_S and 13_F using 5 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.1619 Dev= 5.66% S= 3.55 time= 0.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.99

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     498 steps. Energy=    -293.7080113       time=       0.41
 Minus side of path:                     646 steps. Energy=    -290.3050394       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7080113  7.5884         -286.1196020  4.1854         -290.3050394  11.718   8.815  10.179   7.761
        *NEW* (Placed in 14)                                    Known (#3)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 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:
    13        2.44     3 
 

 tryconnect> 350-iteration DNEB run for minima 3_S and 13_F using 10 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 350 RMS= 0.0795 Dev= 0.83% S= 3.84 time= 1.96
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number       13 energy=     -286.1196019763
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     652 steps. Energy=    -290.3050394       time=       0.57
 Minus side of path:                     495 steps. Energy=    -293.7080113       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394  4.1854         -286.1196020  7.5884         -293.7080113  11.707   8.806  10.266   7.695
        Known (#3)                                              Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     120.04    
 decide> The unconnected minima in the chain and their distances are:
    11        4.93     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4253 Dev= 0.84% S= 5.27 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=   0.59
 isnewts> transition state is the same as number       10 energy=     -284.8307925000
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     187.70    
 decide> The unconnected minima in the chain and their distances are:
    13        5.73     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.6936 Dev= 2.82% S= 8.25 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number        1 energy=     -287.4402978281
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     545 steps. Energy=    -290.3050394       time=       0.45
 Minus side of path:                     548 steps. Energy=    -289.6354689       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394  2.8647         -287.4402978  2.1952         -289.6354689   9.849   5.483  14.993   5.269
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     240.09    
 decide> The unconnected minima in the chain and their distances are:
    11        4.93     3 
 

 tryconnect> 385-iteration DNEB run for minima 3_S and 11_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 385 RMS= 0.0841 Dev= 3.54% S= 7.01 time= 2.40
 Following    2 images are candidates for TS:    3   10  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         66
 DNEB run yielded 2 true transition state(s) time=   1.72

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     521 steps. Energy=    -290.3050394       time=       0.44
 Minus side of path:                     501 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  34.735
        Known (#3)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     536 steps. Energy=    -286.1546159       time=       0.45
 Minus side of path:                     577 steps. Energy=    -284.2964189       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159  1.9072         -284.2474582 0.48961E-01     -284.2964189  13.159  12.599   2.704  29.216
        Known (#11)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 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:
    11        2.55    15 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7312 Dev= 8.68% S= 3.04 time= 0.08
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number        8 energy=     -285.5546583920
 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:                     489 steps. Energy=    -286.1546159       time=       0.39
 Minus side of path:                     510 steps. Energy=    -286.1852220       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159 0.59996         -285.5546584 0.63056         -286.1852220   9.852   9.669   1.999  39.510
        Known (#11)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 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:
    11        2.55    15 
 

 tryconnect> 175-iteration DNEB run for minima 11_F and 15_S using 5 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.2505 Dev= 3.33% S= 3.59 time= 0.49
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     482 steps. Energy=    -294.5432482       time=       0.38
 Minus side of path:                     625 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  12.086   8.951  10.115   7.810
        *NEW* (Placed in 17)                                    Known (#15)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 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:
    11        2.55    15 
 

 tryconnect> 350-iteration DNEB run for minima 11_F and 15_S using 10 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 350 RMS= 0.6290 Dev= 3.47% S= 3.19 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=   0.86
 isnewts> transition state is the same as number       19 energy=     -286.5776762095
 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:                     507 steps. Energy=    -294.5432482       time=       0.41
 Minus side of path:                     632 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  12.374   8.979  10.617   7.441
        Known (#17)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     149.62    
 decide> The unconnected minima in the chain and their distances are:
    13        5.31    15 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3412 Dev= 0.63% S= 5.68 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.53
 isnewts> transition state is the same as number       10 energy=     -284.8307925000
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 17 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     299.25    
 decide> The unconnected minima in the chain and their distances are:
    13        5.31    15 
 

 tryconnect> 420-iteration DNEB run for minima 13_F and 15_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 420 RMS= 0.0744 Dev= 4.72% S= 7.12 time= 2.82
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   1.42
 isnewts> transition state is the same as number       13 energy=     -286.1196019763
 tryconnect> Will not repeat search for TS      1 same as TS     13
 isnewts> transition state is the same as number       16 energy=     -290.1433179273
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     522 steps. Energy=    -290.3050394       time=       0.42
 Minus side of path:                     527 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  34.737
        Known (#3)                                              Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     360.13    
 decide> The unconnected minima in the chain and their distances are:
    11        4.93     3 
 

 tryconnect> 735-iteration DNEB run for minima 3_S and 11_F using 21 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 735 RMS= 0.1125 Dev= 4.91% S= 6.67 time= 8.64
 Following    2 images are candidates for TS:    6   19  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         35
 DNEB run yielded 2 true transition state(s) time=   1.52
 isnewts> transition state is the same as number       16 energy=     -290.1433179272
 tryconnect> Will not repeat search for TS      1 same as TS     16
 isnewts> transition state is the same as number       19 energy=     -286.5776762095
 tryconnect> Will not repeat search for TS      2 same as TS     19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     375.40    
 decide> The unconnected minima in the chain and their distances are:
    13        5.73     4 
 

 tryconnect> 455-iteration DNEB run for minima 4_S and 13_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 455 RMS= 0.3281 Dev= 4.57% S= 9.70 time= 3.28
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         37
 DNEB run yielded 2 true transition state(s) time=   1.42
 isnewts> transition state is the same as number        1 energy=     -287.4402978282
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number       10 energy=     -284.8307925000
 tryconnect> Will not repeat search for TS      2 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     429.37    
 decide> The unconnected minima in the chain and their distances are:
    11        7.54     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5802 Dev= 1.80% S= 9.16 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=   0.77

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     561 steps. Energy=    -284.4994382       time=       0.47
 Minus side of path:                     543 steps. Energy=    -284.9605414       time=       0.44

         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  15.177   5.205
        *NEW* (Placed in 18)                                    Known (#13)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     15.707    
 decide> The unconnected minima in the chain and their distances are:
    18        2.50     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 72 RMS= 0.7427 Dev= 4.27% S= 2.97 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     534 steps. Energy=    -285.3740167       time=       0.44
 Minus side of path:                     530 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   2.817  28.049
        *NEW* (Placed in 19)                                    Known (#18)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 19 minima and 23 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)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.5262 Dev= 5.84% S= 3.26 time= 0.08
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     512 steps. Energy=    -285.3740167       time=       0.41
 Minus side of path:                     506 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  43.668
        Known (#19)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 20 minima and 24 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:
    18        2.50     4 
 

 tryconnect> 175-iteration DNEB run for minima 4_S and 18_F using 5 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.1625 Dev= 4.01% S= 3.51 time= 0.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     661 steps. Energy=    -289.6354689       time=       0.60
 Minus side of path:                     517 steps. Energy=    -293.2757925       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  3.9703         -285.6651900  7.6106         -293.2757925  11.728   8.852  10.181   7.760
        Known (#4)                                              *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 21 minima and 25 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)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 210 RMS= 0.2980 Dev= 4.10% S= 3.67 time= 0.71
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     626 steps. Energy=    -290.4710602       time=       0.56
 Minus side of path:                     487 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   8.924   9.998   7.902
        Known (#1)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 22 minima and 26 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:
    18        2.50     4 
 

 tryconnect> 350-iteration DNEB run for minima 4_S and 18_F using 10 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 350 RMS= 0.1065 Dev= 1.81% S= 4.11 time= 1.96
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.88
 isnewts> transition state is the same as number       25 energy=     -285.6651899809
 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:                     656 steps. Energy=    -289.6354689       time=       0.57
 Minus side of path:                     511 steps. Energy=    -293.2757925       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  3.9703         -285.6651900  7.6106         -293.2757925  11.718   8.844  10.226   7.726
        Known (#4)                                              Known (#21)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 22 minima and 27 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)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 420 RMS= 0.2893 Dev= 2.12% S= 3.65 time= 2.83
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number       26 energy=     -285.8440612109
 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:                     626 steps. Energy=    -290.4710602       time=       0.54
 Minus side of path:                     484 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  12.050   8.926   9.989   7.909
        Known (#1)                                              Known (#22)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 22 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     244.55    
 decide> The unconnected minima in the chain and their distances are:
    18        6.25     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6614 Dev= 2.43% S= 8.76 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number        1 energy=     -287.4402978282
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 22 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     291.72    
 decide> The unconnected minima in the chain and their distances are:
    19        6.63    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.0466 Dev= 0.77% S= 8.35 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.87
 isnewts> transition state is the same as number       22 energy=     -282.0940853411
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 29 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     564 steps. Energy=    -284.4994382       time=       0.47
 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   5.511  15.129   5.222
        Known (#18)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 22 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     294.30    
 decide> The unconnected minima in the chain and their distances are:
    19        6.65     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6194 Dev= 0.45% S= 6.96 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.64
 isnewts> transition state is the same as number       23 energy=     -284.0180863403
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 30 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     532 steps. Energy=    -285.3740167       time=       0.43
 Minus side of path:                     530 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   6.439   6.123   2.814  28.069
        Known (#19)                                             Known (#18)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 22 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     393.84    
 decide> The unconnected minima in the chain and their distances are:
    18        7.33     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3979 Dev= 0.25% S= 7.62 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=   0.61
 isnewts> transition state is the same as number       23 energy=     -284.0180863403
 tryconnect> Will not repeat search for TS      1 same as TS     23
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 22 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     448.87    
 decide> The unconnected minima in the chain and their distances are:
    13        5.31    15 
 

 tryconnect> 770-iteration DNEB run for minima 13_F and 15_S using 22 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 770 RMS= 0.0545 Dev= 3.60% S= 8.12 time= 9.48
 Following    2 images are candidates for TS:    4   13  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.38
 isnewts> transition state is the same as number       13 energy=     -286.1196019763
 tryconnect> Will not repeat search for TS      1 same as TS     13
 isnewts> transition state is the same as number       16 energy=     -290.1433179272
 tryconnect> Will not repeat search for TS      2 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 22 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     489.09    
 decide> The unconnected minima in the chain and their distances are:
    18        6.25     3 
 

 tryconnect> 490-iteration DNEB run for minima 3_S and 18_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 490 RMS= 7.9479 Dev= 5.69% S= 10.07 time= 3.80
 Following    3 images are candidates for TS:    5    7   12  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         84
 DNEB run yielded 3 true transition state(s) time=   3.43
 isnewts> transition state is the same as number        1 energy=     -287.4402978282
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        1 energy=     -287.4402978282
 tryconnect> Will not repeat search for TS      2 same as TS      1

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     559 steps. Energy=    -289.6354689       time=       0.46
 Minus side of path:                     602 steps. Energy=    -291.6203931       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  1.3005         -288.3349400  3.2855         -291.6203931  24.045  22.108   2.358  33.507
        Known (#4)                                              *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     532.08    
 decide> The unconnected minima in the chain and their distances are:
    11        6.43     1 
 

 tryconnect> 490-iteration DNEB run for minima 1_S and 11_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 490 RMS= 0.1192 Dev= 6.98% S= 14.86 time= 3.86
 Following    2 images are candidates for TS:    6   14  
 Converged to TS (number of iterations):         16
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=   1.29
 isnewts> transition state is the same as number        1 energy=     -287.4402978280
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        8 energy=     -285.5546583920
 tryconnect> Will not repeat search for TS      2 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 23 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     543.33    
 decide> The unconnected minima in the chain and their distances are:
    18        8.16    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 3.0233 Dev= 2.01% S= 9.77 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.45

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     611 steps. Energy=    -286.1336633       time=       0.51
 Minus side of path:                     571 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  24.892  22.777   2.329  33.923
        *NEW* (Placed in 24)                                    Known (#18)
 Unconnected minimum 24 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 24 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     18.637    
 decide> The unconnected minima in the chain and their distances are:
    24        2.65    23 
 

 tryconnect> 70-iteration DNEB run for minima 23_S and 24_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.4175 Dev= 4.43% S= 3.09 time= 0.08
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     569 steps. Energy=    -286.1336633       time=       0.46
 Minus side of path:                     562 steps. Energy=    -286.0773478       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1336633 0.66029         -285.4733716 0.60398         -286.0773478  21.085  20.229   2.440  32.373
        Known (#24)                                             *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 25 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     37.273    
 decide> The unconnected minima in the chain and their distances are:
    24        2.65    23 
 

 tryconnect> 210-iteration DNEB run for minima 23_S and 24_F using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 210 RMS= 0.1499 Dev= 1.10% S= 3.71 time= 0.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     523 steps. Energy=    -289.4391944       time=       0.42
 Minus side of path:                     514 steps. Energy=    -295.3730923       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4391944  1.0655         -288.3737329  6.9994         -295.3730923   6.242   4.879   5.274  14.979
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 27 minima and 34 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     55.910    
 decide> The unconnected minima in the chain and their distances are:
    24        2.65    23 
 

 tryconnect> 385-iteration DNEB run for minima 23_S and 24_F using 11 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 385 RMS= 0.1240 Dev= 3.62% S= 3.59 time= 2.25
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.79
 isnewts> transition state is the same as number       34 energy=     -288.3737328841
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 35 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     520 steps. Energy=    -289.4391944       time=       0.41
 Minus side of path:                     498 steps. Energy=    -295.3730923       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4391944  1.0655         -288.3737329  6.9994         -295.3730923   6.244   4.880   5.221  15.133
        Known (#26)                                             Known (#27)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 27 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     563.10    
 decide> The unconnected minima in the chain and their distances are:
    13        5.73     4 
 

 tryconnect> 805-iteration DNEB run for minima 4_S and 13_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 805 RMS= 0.0905 Dev= 3.97% S= 12.09 time= 10.26
 Following    2 images are candidates for TS:   11   22  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=   1.36
 isnewts> transition state is the same as number        1 energy=     -287.4402978282
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number       13 energy=     -286.1196019763
 tryconnect> Will not repeat search for TS      2 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 27 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     563.25    
 decide> The unconnected minima in the chain and their distances are:
    19        8.26     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.5416 Dev= 1.43% S= 10.25 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number       12 energy=     -289.1836394476
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     506 steps. Energy=    -289.6354689       time=       0.41
 Minus side of path:                     527 steps. Energy=    -290.4710602       time=       0.43

         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   2.689  29.375
        Known (#4)                                              Known (#1)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 27 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     583.44    
 decide> The unconnected minima in the chain and their distances are:
    19        6.63    15 
 

 tryconnect> 525-iteration DNEB run for minima 15_S and 19_F using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 525 RMS= 0.0828 Dev= 5.06% S= 15.51 time= 4.42
 Following    2 images are candidates for TS:    7   15  
 Converged to TS (number of iterations):         22
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   1.29
 isnewts> transition state is the same as number        1 energy=     -287.4402978281
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number       24 energy=     -284.9085467017
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 37 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     533 steps. Energy=    -285.7877377       time=       0.45
 Minus side of path:                     507 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  10.613  10.241   1.796  43.982
        Known (#20)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 27 minima and 37 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     588.59    
 decide> The unconnected minima in the chain and their distances are:
    19        6.65     4 
 

 tryconnect> 525-iteration DNEB run for minima 4_S and 19_F using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 525 RMS= 0.0628 Dev= 5.19% S= 9.54 time= 4.41
 Following    2 images are candidates for TS:    5   14  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         63
 DNEB run yielded 2 true transition state(s) time=   1.72
 isnewts> transition state is the same as number       12 energy=     -289.1836394476
 tryconnect> Will not repeat search for TS      1 same as TS     12

 >>>>>  Path run for ts 38 ...
 Plus  side of path:                     593 steps. Energy=    -283.9518722       time=       0.49
 Minus side of path:                     552 steps. Energy=    -285.3740167       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.9518722 0.87412E-01     -283.8644601  1.5096         -285.3740167  14.076  13.498   2.699  29.271
        *NEW* (Placed in 28)                                    Known (#19)
 Unconnected minimum 28 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 28 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     606.07    
 decide> The unconnected minima in the chain and their distances are:
    13        8.46     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 2.7569 Dev= 0.90% S= 10.24 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=   0.73
 isnewts> transition state is the same as number       10 energy=     -284.8307925000
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 28 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     624.02    
 decide> The unconnected minima in the chain and their distances are:
    18        8.55    21 
 

 tryconnect> 70-iteration DNEB run for minima 18_F and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5372 Dev= 0.37% S= 9.26 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 39 ...
 Plus  side of path:                     510 steps. Energy=    -284.4994382       time=       0.41
 Minus side of path:                     555 steps. Energy=    -293.2757925       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.4994382 0.13922         -284.3602223  8.9156         -293.2757925   9.141   8.548   9.608   8.223
        Known (#18)                                             Known (#21)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -290.4710602  1.2874        -289.1836394 0.45183        -289.6354689   7.244   6.890   2.690  29.369
  25     -289.6354689  3.9703        -285.6651900  7.6106        -293.2757925  11.728   8.852  10.181   7.760
  39     -293.2757925  8.9156        -284.3602223 0.13922        -284.4994382   9.141   8.548   9.608   8.223
  22     -284.4994382  2.4054        -282.0940853  2.8665        -284.9605414  10.066   5.509  15.177   5.205
  10     -284.9605414 0.12975        -284.8307925  1.3238        -286.1546159   4.691   4.452   2.444  32.329
   8     -286.1546159 0.59996        -285.5546584 0.63056        -286.1852220   9.852   9.670   1.996  39.588
   9     -286.1852220 0.33767E-02    -286.1818453  3.2726        -289.4544614   4.138   4.101   2.979  26.518
   7     -289.4544614 0.31000        -289.1444615  4.2217        -293.3661541   9.449   9.065   2.730  28.935
   3     -293.3661541  1.4730        -291.8931679 0.72419        -292.6173548   4.193   4.026   7.893  10.008

 Number of TS in the path       =      9
 Number of cycles               =     43

 Elapsed time=                               156.93
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            202566 time=         106.97 %= 68.2
 OPTIM> # of energy+gradient+Hessian calls=      1964 time=           2.13 %=  1.4
