
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 11:57:35 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=    -283.1922270     RMS force=    0.9813298766E-06
 OPTIM> Final energy  =    -286.4033785     RMS force=    0.7679342665E-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=     1987.9    
 decide> The unconnected minima in the chain and their distances are:
     2       12.57     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.6594 Dev= 1.31% S= 15.06 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     542 steps. Energy=    -285.0937280       time=       0.44
 Minus side of path:                     560 steps. Energy=    -285.5046586       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.0937280  1.6571         -283.4365886  2.0681         -285.5046586  10.027   4.603   5.342  14.788
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     3592.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.68     4     4       13.90     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3708 Dev= 0.02% S= 9.85 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     520 steps. Energy=    -286.5451160       time=       0.41
 Minus side of path:                     535 steps. Energy=    -285.5046586       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.5451160  1.3947         -285.1504633 0.35420         -285.5046586   9.148   8.592   2.030  38.918
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.4797 Dev= 1.23% S= 16.42 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     702 steps. Energy=    -289.4922567       time=       0.62
 Minus side of path:                     713 steps. Energy=    -287.9341755       time=       0.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4922567  8.7455         -280.7467319  7.1874         -287.9341755  21.882   6.015  15.050   5.249
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1580.2    
 decide> The unconnected minima in the chain and their distances are:
     2        4.90     5     5       11.35     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1842 Dev= 0.10% S= 5.10 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 4 ...
 Plus  side of path:                     509 steps. Energy=    -286.4033785       time=       0.40
 Minus side of path:                     515 steps. Energy=    -286.5451160       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.4033785 0.23094         -286.1724428 0.37267         -286.5451160   5.439   4.899   9.492   8.323
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 5.0537 Dev= 0.60% S= 13.83 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     699 steps. Energy=    -281.1811856       time=       0.63
 Minus side of path:                     560 steps. Energy=    -283.1922270       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -281.1811856  2.6327         -278.5484917  4.6437         -283.1922270  17.446  11.382   1.929  40.959
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1205.7    
 decide> The unconnected minima in the chain and their distances are:
     5       10.31     9     9        4.79     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.2625 Dev= 0.27% S= 11.22 time= 0.17
 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 6 ...
 Plus  side of path:                     524 steps. Energy=    -286.5451160       time=       0.42
 Minus side of path:                     559 steps. Energy=    -283.1922270       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.5451160  4.2987         -282.2463809 0.94585         -283.1922270  11.910  10.311   5.859  13.483
        Known (#5)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 checkpair> Energies of the minima in the pair     1    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.1577 Dev= 0.97% S= 7.50 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     535 steps. Energy=    -283.1922270       time=       0.43
 Minus side of path:                     537 steps. Energy=    -282.8449506       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.1922270  1.3621         -281.8300906  1.0149         -282.8449506   5.175   4.271   5.070  15.582
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     220.27    
 decide> The unconnected minima in the chain and their distances are:
     9        4.79     1 
 

 checkpair> Energies of the minima in the pair     1    9 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 1_S and 9_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 385 RMS= 3.3220 Dev= 4.84% S= 16.03 time= 2.50
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.28

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     540 steps. Energy=    -284.2964189       time=       0.44
 Minus side of path:                     544 steps. Energy=    -283.9518722       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.2964189  5.0490         -279.2474264  4.7044         -283.9518722   9.241   5.585  13.371   5.908
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     308.12    
 decide> The unconnected minima in the chain and their distances are:
    10        6.75     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.3950 Dev= 0.96% S= 9.78 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     526 steps. Energy=    -282.8449506       time=       0.42
 Minus side of path:                     537 steps. Energy=    -284.1621324       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -282.8449506  1.9988         -280.8461743  3.3160         -284.1621324   4.955   4.404  15.126   5.223
        Known (#10)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     330.40    
 decide> The unconnected minima in the chain and their distances are:
     9        4.79     1 
 

 checkpair> Energies of the minima in the pair     1    9 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 1_S and 9_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 700 RMS= 0.1990 Dev= 5.20% S= 15.39 time= 7.58
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   1.73
 isnewts> transition state is the same as number        8 energy=     -279.2474264341
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     545 steps. Energy=    -283.9518722       time=       0.44
 Minus side of path:                     550 steps. Energy=    -284.2964189       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.9518722  4.7044         -279.2474264  5.0490         -284.2964189   9.244   5.603  12.779   6.182
        Known (#12)                                             Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     555.96    
 decide> The unconnected minima in the chain and their distances are:
    13        8.22     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.6212 Dev= 1.40% S= 10.13 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   1.45

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     526 steps. Energy=    -283.1922270       time=       0.49
 Minus side of path:                     539 steps. Energy=    -282.8449506       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.1922270  1.3621         -281.8300906  1.0149         -282.8449506   5.175   4.271   5.070  15.581
        Known (#1)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     110.12    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79    14 
 

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 10_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7779 Dev= 1.18% S= 7.45 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=   0.74

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     538 steps. Energy=    -282.8449506       time=       0.47
 Minus side of path:                     549 steps. Energy=    -284.1621324       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -282.8449506  1.9988         -280.8461743  3.3160         -284.1621324   4.955   4.404  15.120   5.225
        Known (#14)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     110.11    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    15 
 

 checkpair> Energies of the minima in the pair    13   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7109 Dev= 2.37% S= 7.46 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   1.72

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     482 steps. Energy=    -281.1811856       time=       0.41
 Minus side of path:                     549 steps. Energy=    -284.4994382       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -281.1811856 0.24062         -280.9405632  3.5589         -284.4994382  16.645  16.412   2.439  32.395
        Known (#8)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     220.22    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    15 
 

 checkpair> Energies of the minima in the pair    13   15 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 13_F and 15_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      99.05971092    
 Double-ended search iterations= 385 RMS= 1.4167 Dev= 3.92% S= 9.50 time= 2.59
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        112
 DNEB run yielded 1 true transition state(s) time=   2.46

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     658 steps. Energy=    -283.9518722       time=       0.63
 Minus side of path:                     525 steps. Energy=    -287.1908835       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.9518722  1.7340         -282.2178785  4.9730         -287.1908835  15.500  13.616   3.440  22.966
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     220.24    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79    14 
 

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 10_F and 14_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 385 RMS= 0.7752 Dev= 5.10% S= 10.98 time= 2.53
 Following    2 images are candidates for TS:    6   11  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.63
 isnewts> transition state is the same as number       12 energy=     -280.8461743400
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     547 steps. Energy=    -283.2662076       time=       0.44
 Minus side of path:                     529 steps. Energy=    -283.8679215       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.2662076 0.39083         -282.8753787 0.99254         -283.8679215   5.698   4.362   2.003  39.436
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     542 steps. Energy=    -282.8449506       time=       0.44
 Minus side of path:                     549 steps. Energy=    -284.1621324       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -282.8449506  1.9988         -280.8461743  3.3160         -284.1621324   4.955   4.404  15.122   5.224
        Known (#14)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     263.50    
 decide> The unconnected minima in the chain and their distances are:
    13        6.41    14 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0459 Dev= 0.32% S= 8.41 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=   1.15

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     536 steps. Energy=    -284.3323881       time=       0.45
 Minus side of path:                     556 steps. Energy=    -283.8679215       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.3323881  1.5186         -282.8137722  1.0541         -283.8679215   9.397   6.171   8.538   9.253
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 22 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     263.50    
 decide> The unconnected minima in the chain and their distances are:
    10        6.41    15 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1241 Dev= 0.48% S= 8.38 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     529 steps. Energy=    -282.8449506       time=       0.47
 Minus side of path:                     548 steps. Energy=    -283.2662076       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -282.8449506 0.19592         -282.6490337 0.61717         -283.2662076   9.851   9.655   2.410  32.784
        Known (#10)                                             Known (#19)
 Unconnected minimum 19 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     308.12    
 decide> The unconnected minima in the chain and their distances are:
     9        6.75    14 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.8678 Dev= 1.41% S= 9.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.76
 isnewts> transition state is the same as number       12 energy=     -280.8461743400
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     330.33    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    15 
 

 checkpair> Energies of the minima in the pair    13   15 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 13_F and 15_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      52.53347969    
 Double-ended search iterations= 700 RMS= 0.6958 Dev= 3.69% S= 10.69 time= 7.61
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.98
 isnewts> transition state is the same as number        7 energy=     -281.8300906497
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     521 steps. Energy=    -283.1922270       time=       0.42
 Minus side of path:                     545 steps. Energy=    -282.8449506       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.1922270  1.3621         -281.8300906  1.0149         -282.8449506   5.175   4.271   5.068  15.589
        Known (#9)                                              Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 22 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     330.35    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79    14 
 

 checkpair> Energies of the minima in the pair    10   14 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 10_F and 14_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 700 RMS= 0.2724 Dev= 3.63% S= 9.87 time= 7.69
 Following    2 images are candidates for TS:   10   18  
 Converged to TS (number of iterations):         53
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.59
 isnewts> transition state is the same as number       12 energy=     -280.8461743400
 tryconnect> Will not repeat search for TS      2 same as TS     12

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     534 steps. Energy=    -284.3323881       time=       0.43
 Minus side of path:                     574 steps. Energy=    -283.8679215       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.3323881  1.5186         -282.8137722  1.0541         -283.8679215   9.397   6.170   8.542   9.248
        *NEW* (Placed in 23)                                    Known (#20)
 Unconnected minimum 23 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     309.43    
 decide> The unconnected minima in the chain and their distances are:
    23        6.76    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 23_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2237 Dev= 0.52% S= 6.82 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     528 steps. Energy=    -284.1621324       time=       0.43
 Minus side of path:                     487 steps. Energy=    -284.7647636       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.1621324 0.19412         -283.9680169 0.79675         -284.7647636   4.781   4.392   2.263  34.904
        Known (#15)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 24 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     272.81    
 decide> The unconnected minima in the chain and their distances are:
    13        6.49    24 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 24_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6218 Dev= 0.27% S= 8.55 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     525 steps. Energy=    -284.1621324       time=       0.43
 Minus side of path:                     491 steps. Energy=    -284.7647636       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.1621324 0.19412         -283.9680169 0.79675         -284.7647636   4.781   4.392   2.263  34.903
        Known (#13)                                             *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 25 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.16    
 decide> The unconnected minima in the chain and their distances are:
    25        4.79    24 
 

 checkpair> Energies of the minima in the pair    24   25 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 24_S and 25_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2261 Dev= 0.51% S= 7.60 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=   1.01
 isnewts> transition state is the same as number       17 energy=     -282.8137721913
 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:                     579 steps. Energy=    -283.8679215       time=       0.48
 Minus side of path:                     553 steps. Energy=    -284.3323881       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.8679215  1.0541         -282.8137722  1.5186         -284.3323881   9.398   6.173   8.485   9.310
        Known (#22)                                             Known (#21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 25 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     220.31    
 decide> The unconnected minima in the chain and their distances are:
    25        4.79    24 
 

 checkpair> Energies of the minima in the pair    24   25 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 24_S and 25_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 385 RMS= 0.0604 Dev= 4.32% S= 12.70 time= 2.56
 Following    2 images are candidates for TS:    3    8  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         65
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=   1.89
 isnewts> transition state is the same as number       17 energy=     -282.8137721913
 tryconnect> Will not repeat search for TS      2 same as TS     17

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     540 steps. Energy=    -283.8679215       time=       0.44
 Minus side of path:                     509 steps. Energy=    -283.2349986       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.8679215 0.70810         -283.1598228 0.75176E-01     -283.2349986   8.370   8.267   2.489  31.743
        Known (#22)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 26 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     155.16    
 decide> The unconnected minima in the chain and their distances are:
    23        4.79    21    26        3.56    14 
 

 checkpair> Energies of the minima in the pair    21   23 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 21_U and 23_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.2144 Dev= 1.16% S= 7.33 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=   0.80
 isnewts> transition state is the same as number       20 energy=     -282.8137721913
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     530 steps. Energy=    -284.3323881       time=       0.42
 Minus side of path:                     562 steps. Energy=    -283.8679215       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.3323881  1.5186         -282.8137722  1.0541         -283.8679215   9.397   6.170   8.563   9.226
        Known (#23)                                             Known (#20)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 14_S and 26_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0835 Dev= 0.06% S= 3.59 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     525 steps. Energy=    -283.2349986       time=       0.42
 Minus side of path:                     530 steps. Energy=    -282.8449506       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.2349986 0.62064         -282.6143616 0.23059         -282.8449506   3.744   3.563   1.913  41.298
        Known (#26)                                             Known (#14)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 26 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.03    
 decide> The unconnected minima in the chain and their distances are:
    20        4.79    22 
 

 checkpair> Energies of the minima in the pair    20   22 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 20_F and 22_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4087 Dev= 0.67% S= 7.33 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        125
 DNEB run yielded 1 true transition state(s) time=   2.34

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     524 steps. Energy=    -282.9838588       time=       0.41
 Minus side of path:                     513 steps. Energy=    -282.9293876       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -282.9838588 0.43712         -282.5467342 0.38265         -282.9293876   2.523   2.449  25.766   3.066
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 28 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     116.13    
 decide> The unconnected minima in the chain and their distances are:
    20        4.88    21 
 

 tryconnect> 70-iteration DNEB run for minima 20_F and 21_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.0639 Dev= 1.49% S= 5.13 time= 0.08
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     522 steps. Energy=    -283.2349986       time=       0.42
 Minus side of path:                     532 steps. Energy=    -283.8679215       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.2349986 0.75176E-01     -283.1598228 0.70810         -283.8679215   8.370   8.267   2.489  31.737
        *NEW* (Placed in 29)                                    Known (#20)
 Unconnected minimum 29 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 29 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.17    
 decide> The unconnected minima in the chain and their distances are:
    29        4.79    26 
 

 checkpair> Energies of the minima in the pair    26   29 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 26_S and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7346 Dev= 1.18% S= 7.38 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     502 steps. Energy=    -284.7647636       time=       0.40
 Minus side of path:                     537 steps. Energy=    -283.2349986       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.7647636  3.5083         -281.2565015  1.9785         -283.2349986   4.410   4.072  21.959   3.598
        Known (#24)                                             Known (#26)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 29 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     116.13    
 decide> The unconnected minima in the chain and their distances are:
    23        4.88    22 
 

 tryconnect> 70-iteration DNEB run for minima 22_S and 23_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.2283 Dev= 1.22% S= 5.12 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number       24 energy=     -283.1598228497
 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:                     515 steps. Energy=    -283.2349986       time=       0.41
 Minus side of path:                     537 steps. Energy=    -283.8679215       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.2349986 0.75176E-01     -283.1598228 0.70810         -283.8679215   8.370   8.267   2.487  31.764
        Known (#26)                                             Known (#22)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 29 minima and 30 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     212.15    
 decide> The unconnected minima in the chain and their distances are:
    29        5.96    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 29_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8302 Dev= 0.97% S= 8.30 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number       26 energy=     -282.6143615947
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 31 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     542 steps. Energy=    -283.2349986       time=       0.44
 Minus side of path:                     534 steps. Energy=    -282.8449506       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -283.2349986 0.62064         -282.6143616 0.23059         -282.8449506   3.744   3.563   1.913  41.289
        Known (#26)                                             Known (#14)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 29 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     212.15    
 decide> The unconnected minima in the chain and their distances are:
    10        5.96    26 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 26_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5092 Dev= 1.09% S= 8.23 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number       29 energy=     -281.2565014690
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 32 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     504 steps. Energy=    -284.7647636       time=       0.41
 Minus side of path:                     525 steps. Energy=    -283.2349986       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.7647636  3.5083         -281.2565015  1.9785         -283.2349986   4.410   4.072  21.931   3.602
        Known (#24)                                             Known (#26)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 29 minima and 32 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     219.84    
 decide> The unconnected minima in the chain and their distances are:
    23        4.79    21 
 

 checkpair> Energies of the minima in the pair    21   23 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 21_S and 23_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      177.8970085    
 Double-ended search iterations= 385 RMS= 3.6543 Dev= 3.31% S= 9.39 time= 2.52
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     502 steps. Energy=    -278.6192435       time=       0.40
 Minus side of path:                     647 steps. Energy=    -283.9433905       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -278.6192435 0.50150E-01     -278.5690939  5.3743         -283.9433905  13.604   9.951   2.222  35.551
        *NEW* (Placed in 30)                                    *NEW* (Placed in 31)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 31 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     220.06    
 decide> The unconnected minima in the chain and their distances are:
    20        4.79    22 
 

 checkpair> Energies of the minima in the pair    20   22 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 20_F and 22_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 385 RMS= 0.0649 Dev= 5.18% S= 10.91 time= 2.53
 Following    2 images are candidates for TS:    2    9  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   1.35
 isnewts> transition state is the same as number       17 energy=     -282.8137721913
 tryconnect> Will not repeat search for TS      2 same as TS     17

 >>>>>  Path run for ts 34 ...
 Plus  side of path:                     524 steps. Energy=    -284.3323881       time=       0.44
 Minus side of path:                     557 steps. Energy=    -283.8679215       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.3323881  3.1470         -281.1853495  2.6826         -283.8679215   5.236   4.879   9.888   7.990
        Known (#21)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -283.1922270  1.3621        -281.8300906  1.0149        -282.8449506   5.175   4.271   5.070  15.581
  26     -282.8449506 0.23059        -282.6143616 0.62064        -283.2349986   3.744   3.563   1.913  41.298
  24     -283.2349986 0.75176E-01    -283.1598228 0.70810        -283.8679215   8.370   8.267   2.489  31.743
  17     -283.8679215  1.0541        -282.8137722  1.5186        -284.3323881   9.397   6.171   8.538   9.253
  34     -284.3323881  3.1470        -281.1853495  2.6826        -283.8679215   5.236   4.879   9.888   7.990
  15     -283.8679215 0.99254        -282.8753787 0.39083        -283.2662076   5.698   4.362   2.003  39.436
  18     -283.2662076 0.61717        -282.6490337 0.19592        -282.8449506   9.851   9.655   2.410  32.784
   7     -282.8449506  1.0149        -281.8300906  1.3621        -283.1922270   5.175   4.271   5.070  15.582
   6     -283.1922270 0.94585        -282.2463809  4.2987        -286.5451160  11.910  10.311   5.859  13.483
   4     -286.5451160 0.37267        -286.1724428 0.23094        -286.4033785   5.439   4.899   9.492   8.323

 Number of TS in the path       =     10
 Number of cycles               =     30

 Elapsed time=                               112.61
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            134471 time=          69.46 %= 61.7
 OPTIM> # of energy+gradient+Hessian calls=      1719 time=           1.86 %=  1.7
