
 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)@comp34.ch.
                 Created on  5/28/12 at 11:32:11 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=    -290.0688376     RMS force=    0.8541531670E-06
 OPTIM> Final energy  =    -292.1870821     RMS force=    0.9245406325E-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=     4144.7    
 decide> The unconnected minima in the chain and their distances are:
     2       16.06     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 1.3586 Dev= 0.55% S= 18.87 time= 0.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     527 steps. Energy=    -286.8970667       time=       0.43
 Minus side of path:                     522 steps. Energy=    -286.8874303       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8970667 0.99388         -285.9031912 0.98424         -286.8874303   2.888   2.721  27.724   2.849
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     4681.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.62     4     3       11.59     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 1.1039 Dev= 1.13% S= 15.71 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     531 steps. Energy=    -287.5774102       time=       0.43
 Minus side of path:                     521 steps. Energy=    -287.8117556       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.5774102  1.4624         -286.1150317  1.6967         -287.8117556   6.120   5.767   5.182  15.244
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5637 Dev= 0.95% S= 12.83 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   1.25

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     547 steps. Energy=    -286.8313861       time=       0.45
 Minus side of path:                     538 steps. Energy=    -289.1353346       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8313861  4.4428         -282.3885556  6.7468         -289.1353346  10.675   7.739   5.935  13.311
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     5028.8    
 decide> The unconnected minima in the chain and their distances are:
     2       14.90     8     8       11.98     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 4.8931 Dev= 1.21% S= 17.28 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.24

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     551 steps. Energy=    -290.1651215       time=       0.47
 Minus side of path:                     522 steps. Energy=    -290.9667251       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1651215  3.7106         -286.4545121  4.5122         -290.9667251  10.296   7.216   6.436  12.275
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2776 Dev= 0.36% S= 12.50 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   1.13

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     566 steps. Energy=    -292.4250673       time=       0.47
 Minus side of path:                     668 steps. Energy=    -291.5044889       time=       0.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4250673  3.6410         -288.7840685  2.7204         -291.5044889  12.571   8.102   8.302   9.516
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      4 missing connections, weight=     3298.1    
 decide> The unconnected minima in the chain and their distances are:
     2        7.40     9    10       11.26     8     8        8.80    11    11        9.22     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6327 Dev= 0.42% S= 8.21 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     493 steps. Energy=    -290.1651215       time=       0.40
 Minus side of path:                     550 steps. Energy=    -292.1870821       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1651215 0.37320         -289.7919180  2.3952         -292.1870821   8.886   7.412   7.353  10.743
        Known (#9)                                              Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5572 Dev= 0.60% S= 12.31 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     476 steps. Energy=    -290.2809226       time=       0.39
 Minus side of path:                     503 steps. Energy=    -290.1651215       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2809226  1.0251         -289.2558575 0.90926         -290.1651215   2.871   2.708  28.324   2.789
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6037 Dev= 0.45% S= 9.31 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     513 steps. Energy=    -290.1120022       time=       0.43
 Minus side of path:                     496 steps. Energy=    -288.4149700       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1120022  1.7053         -288.4066613 0.83087E-02     -288.4149700   4.786   4.485  21.151   3.735
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.0155 Dev= 1.45% S= 10.54 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=   0.60

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     476 steps. Energy=    -290.0688376       time=       0.38
 Minus side of path:                     546 steps. Energy=    -292.4250673       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0688376 0.42874         -289.6401006  2.7850         -292.4250673  10.387   9.237  11.915   6.630
        Known (#1)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      5 missing connections, weight=     1843.6    
 decide> The unconnected minima in the chain and their distances are:
     9        4.80    14    13        3.94    15    15        8.71     8     8        6.66     3     3        8.94    12 
 

 checkpair> Energies of the minima in the pair     9   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 2.2432 Dev= 10.08% S= 7.18 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     501 steps. Energy=    -289.0068455       time=       0.40
 Minus side of path:                     524 steps. Energy=    -290.1651215       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0068455 0.27288         -288.7339646  1.4312         -290.1651215  12.539  12.366   2.065  38.265
        *NEW* (Placed in 17)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5802 Dev= 0.02% S= 3.96 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     477 steps. Energy=    -290.2809226       time=       0.39
 Minus side of path:                     475 steps. Energy=    -290.1120022       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2809226 0.20216         -290.0787614 0.33241E-01     -290.1120022   4.003   3.944   5.971  13.230
        Known (#13)                                             Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0609 Dev= 0.01% S= 8.73 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=   0.48

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     491 steps. Energy=    -289.1353346       time=       0.39
 Minus side of path:                     492 steps. Energy=    -290.1120022       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1353346 0.53759E-01     -289.0815752  1.0304         -290.1120022   8.804   8.714   2.204  35.850
        Known (#8)                                              Known (#15)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4515 Dev= 0.50% S= 7.64 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=   0.84
 isnewts> transition state is the same as number        3 energy=     -282.3885556483
 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:                     533 steps. Energy=    -289.1353346       time=       0.44
 Minus side of path:                     547 steps. Energy=    -286.8313861       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1353346  6.7468         -282.3885556  4.4428         -286.8313861  10.675   7.739   5.904  13.381
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6882 Dev= 1.69% S= 9.98 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     500 steps. Energy=    -287.8274404       time=       0.40
 Minus side of path:                     517 steps. Energy=    -288.2237522       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8274404 0.10582         -287.7216211 0.50213         -288.2237522   5.381   5.159   3.316  23.826
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     852.16    
 decide> The unconnected minima in the chain and their distances are:
     9        5.51    13     7        6.17     5     6        2.72    18    19        7.55    12 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1209 Dev= 2.19% S= 8.13 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     492 steps. Energy=    -290.2809226       time=       0.40
 Minus side of path:                     503 steps. Energy=    -290.1651215       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2809226  1.0251         -289.2558575 0.90926         -290.1651215   2.871   2.708  28.326   2.789
        *NEW* (Placed in 20)                                    Known (#9)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3169 Dev= 0.09% S= 6.52 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     509 steps. Energy=    -286.8313861       time=       0.41
 Minus side of path:                     507 steps. Energy=    -286.8024491       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8313861 0.99596         -285.8354216 0.96703         -286.8024491   2.825   2.656  28.390   2.783
        Known (#7)                                              *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0949 Dev= 0.06% S= 2.89 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     500 steps. Energy=    -287.8274404       time=       0.40
 Minus side of path:                     505 steps. Energy=    -287.8117556       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8274404 0.99596         -286.8314807 0.98027         -287.8117556   2.889   2.722  27.836   2.838
        Known (#18)                                             Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6484 Dev= 0.39% S= 8.41 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        238
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     543 steps. Energy=    -287.2989240       time=       0.43
 Minus side of path:                     518 steps. Energy=    -284.3027889       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.2989240  3.1148         -284.1841142 0.11867         -284.3027889   9.300   8.416   5.029  15.708
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 23 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     841.35    
 decide> The unconnected minima in the chain and their distances are:
    20        4.80    13    21        5.55     5    19        8.24    11 
 

 checkpair> Energies of the minima in the pair    13   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_U and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 4.3451 Dev= 10.63% S= 7.47 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   2.21

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     516 steps. Energy=    -289.0342027       time=       0.42
 Minus side of path:                     519 steps. Energy=    -290.2809226       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0342027 0.23455         -288.7996569  1.4813         -290.2809226  12.309  12.146   2.051  38.527
        *NEW* (Placed in 24)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2541 Dev= 0.23% S= 5.89 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=   0.85

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     528 steps. Energy=    -286.6350478       time=       0.42
 Minus side of path:                     535 steps. Energy=    -286.8024491       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.6350478 0.16383         -286.4712203 0.33123         -286.8024491   5.820   5.644   8.083   9.773
        *NEW* (Placed in 25)                                    Known (#21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8934 Dev= 1.35% S= 10.21 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     531 steps. Energy=    -290.2740260       time=       0.43
 Minus side of path:                     523 steps. Energy=    -287.8274404       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2740260  7.1194         -283.1546123  4.6728         -287.8274404  10.149   6.967   8.974   8.803
        *NEW* (Placed in 26)                                    Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 26 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     803.67    
 decide> The unconnected minima in the chain and their distances are:
    20        5.51    14    24        8.60    11 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3857 Dev= 1.92% S= 8.04 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number        7 energy=     -289.2558574505
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     494 steps. Energy=    -290.2809226       time=       0.40
 Minus side of path:                     514 steps. Energy=    -290.1651215       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2809226  1.0251         -289.2558575 0.90926         -290.1651215   2.871   2.708  28.326   2.789
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4275 Dev= 0.55% S= 9.18 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   1.40
 isnewts> transition state is the same as number       19 energy=     -288.7996569122
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     511 steps. Energy=    -289.0342027       time=       0.41
 Minus side of path:                     532 steps. Energy=    -290.2809226       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0342027 0.23455         -288.7996569  1.4813         -290.2809226  12.309  12.146   2.051  38.521
        Known (#24)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 26 minima and 23 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     962.04    
 decide> The unconnected minima in the chain and their distances are:
    20        4.80    13    17        9.05    11 
 

 checkpair> Energies of the minima in the pair    13   20 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 13_U and 20_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 488 RMS= 0.4133 Dev= 3.67% S= 17.99 time= 3.40
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   1.50

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     533 steps. Energy=    -291.0842461       time=       0.45
 Minus side of path:                     543 steps. Energy=    -285.6950564       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0842461  8.6861         -282.3981759  3.2969         -285.6950564  11.071   8.746   7.868  10.040
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.9650 Dev= 0.48% S= 9.68 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     541 steps. Energy=    -289.0342027       time=       0.44
 Minus side of path:                     510 steps. Energy=    -289.0068455       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0342027 0.99652         -288.0376808 0.96916         -289.0068455   2.819   2.650  28.373   2.784
        Known (#24)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 28 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1030.2    
 decide> The unconnected minima in the chain and their distances are:
     9        4.80    14    24        9.32    12 
 

 checkpair> Energies of the minima in the pair     9   14 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 9_F and 14_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 572 RMS= 2.7295 Dev= 5.26% S= 17.40 time= 4.00
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     474 steps. Energy=    -289.9998749       time=       0.38
 Minus side of path:                     475 steps. Energy=    -290.1651215       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9998749 0.32782E-01     -289.9670926 0.19803         -290.1651215   3.985   3.924   5.924  13.335
        *NEW* (Placed in 29)                                    Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4044 Dev= 0.29% S= 9.95 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   1.39
 isnewts> transition state is the same as number       19 energy=     -288.7996569122
 tryconnect> Will not repeat search for TS      1 same as TS     19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 29 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1140.1    
 decide> The unconnected minima in the chain and their distances are:
     9        6.15    29    17        9.68    12 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 29_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 2.7048 Dev= 4.95% S= 8.02 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     470 steps. Energy=    -290.1651215       time=       0.38
 Minus side of path:                     483 steps. Energy=    -289.9998749       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1651215 0.19803         -289.9670926 0.32782E-01     -289.9998749   3.985   3.924   5.925  13.334
        Known (#9)                                              *NEW* (Placed in 30)
 Unconnected minimum 30 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5879 Dev= 0.46% S= 10.32 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.73
 isnewts> transition state is the same as number       25 energy=     -288.0376808420
 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:                     519 steps. Energy=    -289.0342027       time=       0.41
 Minus side of path:                     515 steps. Energy=    -289.0068455       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0342027 0.99652         -288.0376808 0.96916         -289.0068455   2.819   2.650  28.370   2.785
        Known (#24)                                             Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 30 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1148.4    
 decide> The unconnected minima in the chain and their distances are:
    30        4.80    29     8       10.13    12 
 

 checkpair> Energies of the minima in the pair    29   30 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 29_U and 30_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.1309 Dev= 5.75% S= 7.47 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=   0.92
 isnewts> transition state is the same as number        4 energy=     -286.4545120693
 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:                     549 steps. Energy=    -290.1651215       time=       0.46
 Minus side of path:                     523 steps. Energy=    -290.9667251       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1651215  3.7106         -286.4545121  4.5122         -290.9667251  10.297   7.220   6.377  12.387
        Known (#9)                                              Known (#10)
 Alternative path found between members of the F set.

 tryconnect> 105-iteration DNEB run for minima 8_U and 12_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8894 Dev= 1.80% S= 12.00 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.16
 isnewts> transition state is the same as number        5 energy=     -288.7840685494
 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:                     567 steps. Energy=    -292.4250673       time=       0.47
 Minus side of path:                     613 steps. Energy=    -291.5044889       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4250673  3.6410         -288.7840685  2.7204         -291.5044889  12.567   8.089   8.383   9.424
        Known (#11)                                             Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 30 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     1205.7    
 decide> The unconnected minima in the chain and their distances are:
    30        5.51    15    24        5.63    26    19        7.55    12 
 

 tryconnect> 70-iteration DNEB run for minima 15_U and 30_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9337 Dev= 0.78% S= 7.76 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=   0.54

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     498 steps. Energy=    -290.1120022       time=       0.41
 Minus side of path:                     512 steps. Energy=    -289.9998749       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1120022  1.0220         -289.0899853 0.90989         -289.9998749   2.881   2.718  28.286   2.793
        Known (#15)                                             Known (#29)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 24_U and 26_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4529 Dev= 0.22% S= 5.94 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=   0.62

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     525 steps. Energy=    -290.2740260       time=       0.43
 Minus side of path:                     531 steps. Energy=    -289.0342027       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2740260  3.3888         -286.8852227  2.1490         -289.0342027   6.873   5.629   8.184   9.653
        Known (#26)                                             Known (#24)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 12_S and 19_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 595 RMS= 0.2059 Dev= 4.60% S= 12.73 time= 5.68
 Following    3 images are candidates for TS:    4   12   16  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         77
 DNEB run yielded 3 true transition state(s) time=   3.04

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     486 steps. Energy=    -292.0702484       time=       0.40
 Minus side of path:                     566 steps. Energy=    -291.5044889       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0702484  1.6566         -290.4136115  1.0909         -291.5044889  13.554  12.815   2.571  30.733
        *NEW* (Placed in 31)                                    Known (#12)
 Unconnected minimum 31 found its way to S set.

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     511 steps. Energy=    -289.7163366       time=       0.41
 Minus side of path:                     520 steps. Energy=    -288.9253044       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7163366  1.5785         -288.1378536 0.78745         -288.9253044   5.915   5.467   5.311  14.876
        *NEW* (Placed in 32)                                    *NEW* (Placed in 33)
 Connection established between members of the U set.

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     506 steps. Energy=    -287.9521137       time=       0.40
 Minus side of path:                     508 steps. Energy=    -288.2237522       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.9521137 0.12189         -287.8302245 0.39353         -288.2237522   5.738   5.545   7.582  10.420
        *NEW* (Placed in 34)                                    Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 34 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     414.12    
 decide> The unconnected minima in the chain and their distances are:
    20        7.45    31 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0847 Dev= 0.33% S= 9.52 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.12

 >>>>>  Path run for ts 36 ...
 Plus  side of path:                     495 steps. Energy=    -290.2809226       time=       0.40
 Minus side of path:                     560 steps. Energy=    -292.2905436       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2809226 0.37753         -289.9033933  2.3872         -292.2905436   8.898   7.419   7.307  10.812
        Known (#20)                                             *NEW* (Placed in 35)
 Unconnected minimum 35 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 35 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     424.82    
 decide> The unconnected minima in the chain and their distances are:
    30        4.80    29    13        5.89    31 
 

 checkpair> Energies of the minima in the pair    29   30 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 29_U and 30_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 454 RMS= 0.7935 Dev= 2.97% S= 17.00 time= 3.17
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.34

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     533 steps. Energy=    -290.9667251       time=       0.45
 Minus side of path:                     548 steps. Energy=    -285.5762602       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9667251  8.6887         -282.2779906  3.2983         -285.5762602  11.100   8.747   7.875  10.032
        Known (#10)                                             *NEW* (Placed in 36)
 Unconnected minimum 36 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.2068 Dev= 1.11% S= 7.19 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=   0.78
 isnewts> transition state is the same as number       11 energy=     -290.0787614410
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 38 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     469 steps. Energy=    -290.2809226       time=       0.38
 Minus side of path:                     473 steps. Energy=    -290.1120022       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2809226 0.20216         -290.0787614 0.33241E-01     -290.1120022   4.003   3.944   5.970  13.232
        Known (#13)                                             Known (#15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 36 minima and 38 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     443.64    
 decide> The unconnected minima in the chain and their distances are:
    30        6.15    14    19        3.92    32    33        5.33    12 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 30_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.7203 Dev= 0.71% S= 7.94 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number       26 energy=     -289.9670926212
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 39 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     472 steps. Energy=    -290.1651215       time=       0.38
 Minus side of path:                     476 steps. Energy=    -289.9998749       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1651215 0.19803         -289.9670926 0.32782E-01     -289.9998749   3.985   3.924   5.923  13.338
        Known (#14)                                             Known (#29)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 19_U and 32_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3403 Dev= 0.54% S= 4.23 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.90
 isnewts> transition state is the same as number       35 energy=     -287.8302244524
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 40 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     518 steps. Energy=    -287.9521137       time=       0.41
 Minus side of path:                     507 steps. Energy=    -288.2237522       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.9521137 0.12189         -287.8302245 0.39353         -288.2237522   5.738   5.545   7.564  10.444
        Known (#34)                                             Known (#19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 33_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4814 Dev= 1.53% S= 5.78 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 41 ...
 Plus  side of path:                     527 steps. Energy=    -289.7706410       time=       0.43
 Minus side of path:                     516 steps. Energy=    -288.9253044       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7706410 0.99510         -288.7755431 0.14976         -288.9253044   4.553   4.235   4.733  16.690
        *NEW* (Placed in 37)                                    Known (#33)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 37 minima and 41 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      3 missing connections, weight=     461.96    
 decide> The unconnected minima in the chain and their distances are:
    20        6.16    15    19        3.92    32    37        4.76    12 
 

 tryconnect> 70-iteration DNEB run for minima 15_U and 20_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.5713 Dev= 0.73% S= 7.92 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.00
 isnewts> transition state is the same as number       19 energy=     -288.7996569122
 tryconnect> Will not repeat search for TS      1 same as TS     19

 tryconnect> 315-iteration DNEB run for minima 19_U and 32_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 315 RMS= 0.3297 Dev= 2.21% S= 5.94 time= 1.59
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 42 ...
 Plus  side of path:                     509 steps. Energy=    -288.2237522       time=       0.41
 Minus side of path:                     504 steps. Energy=    -289.7163366       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2237522  3.7802         -284.4435408  5.2728         -289.7163366   5.331   3.918   2.931  26.955
        Known (#19)                                             Known (#32)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 37_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3228 Dev= 0.65% S= 5.10 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=   0.74

 >>>>>  Path run for ts 43 ...
 Plus  side of path:                     498 steps. Energy=    -289.8092334       time=       0.40
 Minus side of path:                     459 steps. Energy=    -289.7706410       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8092334 0.45019E-01     -289.7642140 0.64271E-02     -289.7706410   4.026   4.012   4.481  17.631
        *NEW* (Placed in 38)                                    Known (#37)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 38 minima and 43 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      2 missing connections, weight=     286.27    
 decide> The unconnected minima in the chain and their distances are:
    36        6.18    29    38        3.70    12 
 

 tryconnect> 70-iteration DNEB run for minima 29_U and 36_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1026 Dev= 1.33% S= 8.03 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 44 ...
 Plus  side of path:                     530 steps. Energy=    -285.5762602       time=       0.44
 Minus side of path:                     537 steps. Energy=    -289.9998749       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.5762602  1.2519         -284.3243626  5.6755         -289.9998749   9.107   6.204  10.929   7.229
        Known (#36)                                             Known (#29)
 Unconnected minimum 29 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 38_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.0404 Dev= 0.48% S= 3.98 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):         34
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number       43 energy=     -289.7642139653
 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:                     494 steps. Energy=    -289.8092334       time=       0.39
 Minus side of path:                     465 steps. Energy=    -289.7706410       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8092334 0.45019E-01     -289.7642140 0.64271E-02     -289.7706410   4.026   4.012   4.479  17.637
        Known (#38)                                             Known (#37)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 38 minima and 45 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     101.25    
 decide> The unconnected minima in the chain and their distances are:
    38        3.70    12 
 

 tryconnect> 280-iteration DNEB run for minima 12_S and 38_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0846 Dev= 2.46% S= 6.36 time= 1.26
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 46 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     486 steps. Energy=    -292.0702484       time=       0.40
 Minus side of path:                     587 steps. Energy=    -291.5044889       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0702484  1.6566         -290.4136115  1.0909         -291.5044889  13.554  12.815   2.566  30.785
        Known (#31)                                             Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 38 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     151.87    
 decide> The unconnected minima in the chain and their distances are:
    38        3.70    12 
 

 tryconnect> 525-iteration DNEB run for minima 12_S and 38_F using 15 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 525 RMS= 0.1287 Dev= 6.83% S= 6.76 time= 4.42
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.68
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 38 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     216.03    
 decide> The unconnected minima in the chain and their distances are:
    37        4.76    12 
 

 tryconnect> 350-iteration DNEB run for minima 12_S and 37_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0888 Dev= 2.42% S= 8.39 time= 1.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.73
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 38 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     253.85    
 decide> The unconnected minima in the chain and their distances are:
    14        6.33    31 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4501 Dev= 0.52% S= 7.41 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number        7 energy=     -289.2558574506
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 38 minima and 46 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     302.53    
 decide> The unconnected minima in the chain and their distances are:
    33        5.33    12 
 

 tryconnect> 420-iteration DNEB run for minima 12_S and 33_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 420 RMS= 0.2616 Dev= 4.39% S= 6.64 time= 2.83
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.52
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 isnewts> transition state is the same as number       41 energy=     -288.7755431002
 tryconnect> Try the path again for ts      2 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:                     526 steps. Energy=    -289.7706410       time=       0.43
 Minus side of path:                     510 steps. Energy=    -288.9253044       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7706410 0.99510         -288.7755431 0.14976         -288.9253044   4.553   4.235   4.733  16.693
        Known (#37)                                             Known (#33)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 38 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     324.04    
 decide> The unconnected minima in the chain and their distances are:
    37        4.76    12 
 

 tryconnect> 700-iteration DNEB run for minima 12_S and 37_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 700 RMS= 0.0313 Dev= 4.11% S= 9.25 time= 7.90
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 38 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     374.41    
 decide> The unconnected minima in the chain and their distances are:
    15        7.21    31 
 

 tryconnect> 70-iteration DNEB run for minima 15_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.1040 Dev= 0.10% S= 8.66 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.96
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 38 minima and 47 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     408.48    
 decide> The unconnected minima in the chain and their distances are:
    13        5.89    31 
 

 tryconnect> 455-iteration DNEB run for minima 13_F and 31_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 455 RMS= 0.1992 Dev= 2.95% S= 9.96 time= 3.44
 Following    2 images are candidates for TS:    7   11  
 Converged to TS (number of iterations):        119
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=   2.75
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      2 same as TS     33

 >>>>>  Path run for ts 48 ...
 Plus  side of path:                     658 steps. Energy=    -292.2905436       time=       0.59
 Minus side of path:                     508 steps. Energy=    -292.7861614       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2905436  2.8197         -289.4708569  3.3153         -292.7861614  19.720  16.994   4.205  18.789
        *NEW* (Placed in 39)                                    *NEW* (Placed in 40)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 40 minima and 48 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     389.62    
 decide> The unconnected minima in the chain and their distances are:
    35        4.79    39    39        6.54    31 
 

 checkpair> Energies of the minima in the pair    35   39 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 35_F and 39_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.3255 Dev= 4.93% S= 7.37 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 49 ...
 Plus  side of path:                     524 steps. Energy=    -290.1723215       time=       0.44
 Minus side of path:                     555 steps. Energy=    -290.1723215       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1723215  3.0648         -287.1074847  3.0648         -290.1723215   9.747   4.853  19.020   4.153
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 31_S and 39_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.3198 Dev= 1.07% S= 7.21 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.92
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 42 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     425.25    
 decide> The unconnected minima in the chain and their distances are:
    29        7.52    31 
 

 tryconnect> 70-iteration DNEB run for minima 29_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.6926 Dev= 1.08% S= 8.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 42 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     453.80    
 decide> The unconnected minima in the chain and their distances are:
    33        5.33    12 
 

 tryconnect> 770-iteration DNEB run for minima 12_S and 33_F using 22 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 770 RMS= 0.1010 Dev= 5.64% S= 9.00 time= 9.52
 Following    2 images are candidates for TS:    9   20  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=   1.40
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 isnewts> transition state is the same as number       41 energy=     -288.7755431002
 tryconnect> Will not repeat search for TS      2 same as TS     41
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 42 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     16 steps with      1 missing connections, weight=     464.60    
 decide> The unconnected minima in the chain and their distances are:
    38        7.75    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 38_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.9837 Dev= 0.53% S= 10.28 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.35

 >>>>>  Path run for ts 50 ...
 Plus  side of path:                     545 steps. Energy=    -292.4250673       time=       0.45
 Minus side of path:                     544 steps. Energy=    -289.4198817       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4250673  4.9208         -287.5042427  1.9156         -289.4198817   9.105   6.448   9.820   8.045
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 44 minima and 50 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     477.94    
 decide> The unconnected minima in the chain and their distances are:
     9        7.82    31 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9322 Dev= 1.39% S= 9.86 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.58
 isnewts> transition state is the same as number       15 energy=     -289.2558574506
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 51 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     490 steps. Energy=    -290.2809226       time=       0.49
 Minus side of path:                     521 steps. Energy=    -290.1651215       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.2809226  1.0251         -289.2558575 0.90926         -290.1651215   2.871   2.708  28.319   2.790
        Known (#20)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 44 minima and 51 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     499.78    
 decide> The unconnected minima in the chain and their distances are:
    33        7.94    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 33_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7290 Dev= 0.51% S= 10.05 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   1.79

 >>>>>  Path run for ts 52 ...
 Plus  side of path:                     545 steps. Energy=    -292.4250673       time=       0.45
 Minus side of path:                     533 steps. Energy=    -289.4198817       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4250673  4.9208         -287.5042427  1.9156         -289.4198817   9.105   6.448   9.816   8.048
        Known (#11)                                             *NEW* (Placed in 45)
 Unconnected minimum 45 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 45 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     507.70    
 decide> The unconnected minima in the chain and their distances are:
    14        6.33    31 
 

 tryconnect> 490-iteration DNEB run for minima 14_F and 31_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 490 RMS= 0.1518 Dev= 3.67% S= 11.96 time= 4.00
 Following    3 images are candidates for TS:    2    8   12  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         71
 Converged to TS (number of iterations):         35
 DNEB run yielded 3 true transition state(s) time=   2.53
 isnewts> transition state is the same as number        7 energy=     -289.2558574506
 tryconnect> Will not repeat search for TS      1 same as TS      7
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      3 same as TS     33

 >>>>>  Path run for ts 53 ...
 Plus  side of path:                     664 steps. Energy=    -293.2586407       time=       0.60
 Minus side of path:                     478 steps. Energy=    -287.9320044       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407  5.3720         -287.8866664 0.45338E-01     -287.9320044  10.785   7.777   5.179  15.254
        *NEW* (Placed in 46)                                    *NEW* (Placed in 47)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 47 minima and 53 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     518.88    
 decide> The unconnected minima in the chain and their distances are:
    35        8.04    31 
 

 tryconnect> 70-iteration DNEB run for minima 31_S and 35_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.0722 Dev= 1.12% S= 10.31 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 54 ...
 Plus  side of path:                     569 steps. Energy=    -290.1723215       time=       0.49
 Minus side of path:                     529 steps. Energy=    -290.1723215       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1723215  3.0648         -287.1074847  3.0648         -290.1723215   9.751   4.859  18.949   4.169
        Known (#41)                                             Known (#42)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 47 minima and 54 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     530.29    
 decide> The unconnected minima in the chain and their distances are:
    37        8.09    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 37_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.9992 Dev= 0.55% S= 10.62 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        165
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 55 ...
 Plus  side of path:                     669 steps. Energy=    -291.0054140       time=       0.61
 Minus side of path:                     500 steps. Energy=    -285.6403400       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0054140  5.9823         -285.0230843 0.61726         -285.6403400  19.300  16.823   1.777  44.449
        *NEW* (Placed in 48)                                    *NEW* (Placed in 49)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 49 minima and 55 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     412.42    
 decide> The unconnected minima in the chain and their distances are:
     7        5.05    49    48        6.57    31 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 49_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0376 Dev= 0.24% S= 6.03 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=   0.89

 >>>>>  Path run for ts 56 ...
 Plus  side of path:                     538 steps. Energy=    -285.6403400       time=       0.44
 Minus side of path:                     630 steps. Energy=    -290.9028861       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.6403400  1.4394         -284.2009471  6.7019         -290.9028861  15.464  12.354   2.076  38.046
        Known (#49)                                             *NEW* (Placed in 50)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 31_S and 48_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.1253 Dev= 0.67% S= 8.67 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number       33 energy=     -290.4136114623
 tryconnect> Will not repeat search for TS      1 same as TS     33
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 50 minima and 56 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     530.43    
 decide> The unconnected minima in the chain and their distances are:
    36        2.71    28    28        7.99    31 
 

 tryconnect> 70-iteration DNEB run for minima 28_U and 36_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0950 Dev= 0.10% S= 2.88 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 57 ...
 Plus  side of path:                     499 steps. Energy=    -285.6950564       time=       0.41
 Minus side of path:                     517 steps. Energy=    -285.5762602       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.6950564  1.0263         -284.6687393 0.90752         -285.5762602   2.878   2.714  28.362   2.785
        Known (#28)                                             Known (#36)
 Unconnected minimum 28 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 28_F and 31_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0895 Dev= 0.75% S= 9.91 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 58 ...
 Plus  side of path:                     523 steps. Energy=    -283.7293252       time=       0.42
 Minus side of path:                     652 steps. Energy=    -289.0342027       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.7293252 0.29544         -283.4338814  5.6003         -289.0342027   9.328   7.862   5.821  13.572
        *NEW* (Placed in 51)                                    *NEW* (Placed in 52)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 52 minima and 58 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     532.63    
 decide> The unconnected minima in the chain and their distances are:
     2        5.49    39    40        5.46    46    47        5.88    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 39_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 7.5722 Dev= 0.65% S= 8.35 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 59 ...
 Plus  side of path:                     445 steps. Energy=    -292.2905436       time=       0.35
 Minus side of path:                     475 steps. Energy=    -292.1870821       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2905436  1.0164         -291.2741641 0.91292         -292.1870821   2.849   2.686  28.282   2.793
        Known (#35)                                             Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 40_U and 46_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1496 Dev= 0.04% S= 5.56 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=   0.50

 >>>>>  Path run for ts 60 ...
 Plus  side of path:                     501 steps. Energy=    -293.2586407       time=       0.41
 Minus side of path:                     466 steps. Energy=    -292.7861614       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2586407 0.51484         -292.7437976 0.42364E-01     -292.7861614   5.601   5.466   7.762  10.178
        Known (#46)                                             Known (#40)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 47_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3640 Dev= 0.39% S= 6.52 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.14
 isnewts> transition state is the same as number       53 energy=     -287.8866663777
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 61 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     467 steps. Energy=    -287.9320044       time=       0.37
 Minus side of path:                     669 steps. Energy=    -293.2586407       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.9320044 0.45338E-01     -287.8866664  5.3720         -293.2586407  10.787   7.779   5.181  15.247
        Known (#47)                                             Known (#46)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 52 minima and 61 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     492.56    
 decide> The unconnected minima in the chain and their distances are:
    35        4.79    39    46        6.48     1 
 

 checkpair> Energies of the minima in the pair    35   39 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 35_F and 39_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 385 RMS= 0.6542 Dev= 0.90% S= 20.70 time= 2.69
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.24

 >>>>>  Path run for ts 62 ...
 Plus  side of path:                     725 steps. Energy=    -282.6219677       time=       0.65
 Minus side of path:                     762 steps. Energy=    -292.2905436       time=       0.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -282.6219677  1.0169         -281.6050727  10.685         -292.2905436  30.439  25.333   4.581  17.246
        *NEW* (Placed in 53)                                    Known (#35)
 Unconnected minimum 53 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 46_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3183 Dev= 0.76% S= 6.91 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 63 ...
 Plus  side of path:                     513 steps. Energy=    -290.0688376       time=       0.42
 Minus side of path:                     643 steps. Energy=    -293.9068789       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0688376 0.37084         -289.6980015  4.2089         -293.9068789  13.634  12.023   4.283  18.445
        Known (#1)                                              *NEW* (Placed in 54)
 Unconnected minimum 54 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 54 minima and 63 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     291.23    
 decide> The unconnected minima in the chain and their distances are:
    35        6.63    54 
 

 tryconnect> 70-iteration DNEB run for minima 35_F and 54_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.3654 Dev= 2.64% S= 9.13 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=   1.85

 >>>>>  Path run for ts 64 ...
 Plus  side of path:                     558 steps. Energy=    -291.5044889       time=       0.47
 Minus side of path:                     514 steps. Energy=    -293.9068789       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889 0.51699         -290.9875012  2.9194         -293.9068789  12.611  11.655   2.146  36.817
        Known (#12)                                             Known (#54)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 54 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     387.91    
 decide> The unconnected minima in the chain and their distances are:
     2        7.29    54 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 54_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.9826 Dev= 2.32% S= 9.57 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 65 ...
 Plus  side of path:                     503 steps. Energy=    -293.7879877       time=       0.42
 Minus side of path:                     474 steps. Energy=    -293.9068789       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7879877 0.90487         -292.8831180  1.0238         -293.9068789   2.847   2.684  28.437   2.778
        *NEW* (Placed in 55)                                    Known (#54)
 Unconnected minimum 55 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 55 minima and 65 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     292.30    
 decide> The unconnected minima in the chain and their distances are:
     2        6.64    55 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 55_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.1065 Dev= 2.81% S= 9.12 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.19

 >>>>>  Path run for ts 66 ...
 Plus  side of path:                     498 steps. Energy=    -291.9598361       time=       0.41
 Minus side of path:                     555 steps. Energy=    -291.4769962       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9598361  1.6732         -290.2866120  1.1904         -291.4769962  13.706  12.962   2.581  30.607
        *NEW* (Placed in 56)                                    *NEW* (Placed in 57)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 57 minima and 66 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      2 missing connections, weight=     116.14    
 decide> The unconnected minima in the chain and their distances are:
    38        4.60    57    57        2.67    12 
 

 tryconnect> 70-iteration DNEB run for minima 38_F and 57_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2966 Dev= 0.66% S= 4.94 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 67 ...
 Plus  side of path:                     504 steps. Energy=    -289.7813545       time=       0.41
 Minus side of path:                     498 steps. Energy=    -289.8092334       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7813545 0.97620         -288.8051515  1.0041         -289.8092334   2.830   2.661  28.258   2.796
        *NEW* (Placed in 58)                                    Known (#38)
 Unconnected minimum 58 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 57_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1433 Dev= 0.08% S= 2.83 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 68 ...
 Plus  side of path:                     503 steps. Energy=    -291.5044889       time=       0.41
 Minus side of path:                     481 steps. Energy=    -291.4769962       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5044889  1.0031         -290.5014109 0.97559         -291.4769962   2.835   2.667  28.175   2.804
        Known (#12)                                             Known (#57)
 Unconnected minimum 57 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 58 minima and 68 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     51.414    
 decide> The unconnected minima in the chain and their distances are:
    58        3.72    57 
 

 tryconnect> 70-iteration DNEB run for minima 57_S and 58_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2617 Dev= 0.41% S= 3.97 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 69 ...
 Plus  side of path:                     504 steps. Energy=    -289.7813545       time=       0.41
 Minus side of path:                     509 steps. Energy=    -289.5528948       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7813545 0.36486         -289.4164923 0.13640         -289.5528948   5.637   5.451   8.258   9.566
        Known (#58)                                             *NEW* (Placed in 59)
 Unconnected minimum 59 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 59 minima and 69 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     93.218    
 decide> The unconnected minima in the chain and their distances are:
    58        4.53    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 58_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3346 Dev= 0.84% S= 4.90 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=   0.66
 isnewts> transition state is the same as number       67 energy=     -288.8051515437
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 70 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     514 steps. Energy=    -289.7813545       time=       0.42
 Minus side of path:                     519 steps. Energy=    -289.8092334       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7813545 0.97620         -288.8051515  1.0041         -289.8092334   2.830   2.661  28.256   2.796
        Known (#58)                                             Known (#38)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 59 minima and 70 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     19 steps with      1 missing connections, weight=     102.83    
 decide> The unconnected minima in the chain and their distances are:
    58        3.72    57 
 

 tryconnect> 280-iteration DNEB run for minima 57_S and 58_F using 8 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0311 Dev= 2.00% S= 6.47 time= 1.27
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number       66 energy=     -290.2866119592
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 71 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     567 steps. Energy=    -291.4769962       time=       0.48
 Minus side of path:                     504 steps. Energy=    -291.9598361       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4769962  1.1904         -290.2866120  1.6732         -291.9598361  13.707  12.963   2.574  30.688
        Known (#57)                                             Known (#56)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 59 minima and 71 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with      1 missing connections, weight=     139.32    
 decide> The unconnected minima in the chain and their distances are:
    37        5.18    57 
 

 tryconnect> 70-iteration DNEB run for minima 37_F and 57_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7229 Dev= 0.53% S= 5.60 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 72 ...
 Plus  side of path:                     510 steps. Energy=    -289.7706410       time=       0.41
 Minus side of path:                     519 steps. Energy=    -289.7286701       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7706410  1.0082         -288.7624400 0.96623         -289.7286701   2.753   2.578  27.885   2.833
        Known (#37)                                             *NEW* (Placed in 60)
 Unconnected minimum 60 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 60 minima and 72 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with      1 missing connections, weight=     95.176    
 decide> The unconnected minima in the chain and their distances are:
    60        4.57    57 
 

 tryconnect> 70-iteration DNEB run for minima 57_S and 60_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2362 Dev= 0.28% S= 4.94 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.98

 >>>>>  Path run for ts 73 ...
 Plus  side of path:                     483 steps. Energy=    -289.7286701       time=       0.38
 Minus side of path:                     591 steps. Energy=    -291.9598361       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7286701 0.24433E-01     -289.7042368  2.2556         -291.9598361  11.375  11.168   2.233  35.373
        Known (#60)                                             Known (#56)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -290.0688376 0.42874        -289.6401006  2.7850        -292.4250673  10.387   9.237  11.915   6.630
   5     -292.4250673  3.6410        -288.7840685  2.7204        -291.5044889  12.571   8.102   8.302   9.516
  68     -291.5044889  1.0031        -290.5014109 0.97559        -291.4769962   2.835   2.667  28.175   2.804
  66     -291.4769962  1.1904        -290.2866120  1.6732        -291.9598361  13.706  12.962   2.581  30.607
  73     -291.9598361  2.2556        -289.7042368 0.24433E-01    -289.7286701  11.375  11.168   2.233  35.373
  72     -289.7286701 0.96623        -288.7624400  1.0082        -289.7706410   2.753   2.578  27.885   2.833
  41     -289.7706410 0.99510        -288.7755431 0.14976        -288.9253044   4.553   4.235   4.733  16.690
  34     -288.9253044 0.78745        -288.1378536  1.5785        -289.7163366   5.915   5.467   5.311  14.876
  42     -289.7163366  5.2728        -284.4435408  3.7802        -288.2237522   5.331   3.918   2.931  26.955
  14     -288.2237522 0.50213        -287.7216211 0.10582        -287.8274404   5.381   5.159   3.316  23.826
  21     -287.8274404  4.6728        -283.1546123  7.1194        -290.2740260  10.149   6.967   8.974   8.803
  32     -290.2740260  3.3888        -286.8852227  2.1490        -289.0342027   6.873   5.629   8.184   9.653
  19     -289.0342027 0.23455        -288.7996569  1.4813        -290.2809226  12.309  12.146   2.051  38.527
   7     -290.2809226  1.0251        -289.2558575 0.90926        -290.1651215   2.871   2.708  28.324   2.789
  26     -290.1651215 0.19803        -289.9670926 0.32782E-01    -289.9998749   3.985   3.924   5.924  13.335
  44     -289.9998749  5.6755        -284.3243626  1.2519        -285.5762602   9.107   6.204  10.929   7.229
  37     -285.5762602  3.2983        -282.2779906  8.6887        -290.9667251  11.100   8.747   7.875  10.032
   4     -290.9667251  4.5122        -286.4545121  3.7106        -290.1651215  10.296   7.216   6.436  12.275
   6     -290.1651215 0.37320        -289.7919180  2.3952        -292.1870821   8.886   7.412   7.353  10.743

 Number of TS in the path       =     19
 Number of cycles               =     48

 Elapsed time=                               228.54
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            242232 time=         130.64 %= 57.2
 OPTIM> # of energy+gradient+Hessian calls=      4041 time=           4.46 %=  2.0
