
 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> Constraint potential parameters read from file congeom.dat
 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)@comp31.ch.
                 Created on  5/28/12 at 10:33:49 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.4710602     RMS force=    0.9269135232E-06
 OPTIM> Final energy  =    -292.6173548     RMS force=    0.8313141690E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      17.81596639    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2792.0    
 decide> The unconnected minima in the chain and their distances are:
     2       14.06     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    113 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    138 steps, energy/image=    -131.9954119     RMS=61.61419375     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   21.72     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.2476 Dev= 1.60% S= 18.04 time= 0.77
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   1.70

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     518 steps. Energy=    -290.4710602       time=       0.50
 Minus side of path:                     519 steps. Energy=    -289.6354689       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  1.2874         -289.1836394 0.45183         -289.6354689   7.244   6.890   2.690  29.370
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     506 steps. Energy=    -292.6173548       time=       0.42
 Minus side of path:                     494 steps. Energy=    -293.3661541       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6173548 0.72419         -291.8931679  1.4730         -293.3661541   4.193   4.026   7.897  10.004
        Known (#2)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3019.9    
 decide> The unconnected minima in the chain and their distances are:
     4       14.44     1 
 

 tryconnect> Interpolation for minima 1_S and 4_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     96 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    121 steps, energy/image=    -185.8896256     RMS=44.52075862     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   21.86     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.3021 Dev= 3.85% S= 17.87 time= 0.72
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.05

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     535 steps. Energy=    -290.3050394       time=       0.45
 Minus side of path:                     546 steps. Energy=    -289.6354689       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394  2.8647         -287.4402978  2.1952         -289.6354689   9.847   5.478  15.159   5.211
        *NEW* (Placed in 5)                                     Known (#3)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     4920.6    
 decide> The unconnected minima in the chain and their distances are:
     4       16.99     5 
 

 tryconnect> Interpolation for minima 4_F and 5_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -278.7760088     RMS=3.812839414     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   18.13     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1893 Dev= 1.26% S= 18.18 time= 0.51
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     544 steps. Energy=    -286.1546159       time=       0.45
 Minus side of path:                     720 steps. Energy=    -292.9909246       time=       0.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1546159  2.1653         -283.9893563  9.0016         -292.9909246  14.261  13.473   2.656  29.741
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     181.52    
 decide> The unconnected minima in the chain and their distances are:
     4        3.94     7     6        4.93     5 
 

 tryconnect> Interpolation for minima 4_F and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -283.6321964     RMS=4.393447839     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      4     7 dist=   12.67     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.0797 Dev= 0.07% S= 3.95 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     459 steps. Energy=    -293.3661541       time=       0.39
 Minus side of path:                     452 steps. Energy=    -292.9909246       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3661541 0.38927         -292.9768792 0.14045E-01     -292.9909246   4.006   3.935   3.296  23.966
        Known (#4)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 5_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -270.4190486     RMS=18.73240866     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   12.74     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 105 RMS= 0.8399 Dev= 1.61% S= 5.23 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     526 steps. Energy=    -284.9605414       time=       0.49
 Minus side of path:                     514 steps. Energy=    -286.1546159       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9605414 0.12975         -284.8307925  1.3238         -286.1546159   4.691   4.452   2.444  32.328
        *NEW* (Placed in 8)                                     Known (#6)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     14.510    
 decide> The unconnected minima in the chain and their distances are:
     8        2.44     5 
 

 tryconnect> Interpolation for minima 5_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    78
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -287.3011538     RMS=.1501293484     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   6.964     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 1.2680 Dev= 23.82% S= 2.70 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=   0.92

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     516 steps. Energy=    -290.3050394       time=       0.46
 Minus side of path:                     514 steps. Energy=    -291.3147369       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394 0.16172         -290.1433179  1.1714         -291.3147369   4.675   4.540   2.274  34.735
        Known (#5)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     16.645    
 decide> The unconnected minima in the chain and their distances are:
     6        2.55     9 
 

 tryconnect> Interpolation for minima 6_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -283.0670848     RMS=.7444079724     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   10.87     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.0495 Dev= 20.70% S= 2.90 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     624 steps. Energy=    -291.3147369       time=       0.54
 Minus side of path:                     484 steps. Energy=    -294.5432482       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3147369  4.7371         -286.5776762  7.9656         -294.5432482  12.086   8.951  10.113   7.812
        Known (#9)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     29.020    
 decide> The unconnected minima in the chain and their distances are:
     8        2.44     5 
 

 tryconnect> Interpolation for minima 5_S and 8_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    78
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -287.3187097     RMS=.3318206603     images=  14
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   4.334     Attempts, images and iterations=     1     9   315
 lbfgs> Final DNEB force constant      89.85007793    
 Double-ended search iterations= 315 RMS= 0.5086 Dev= 4.38% S= 3.09 time= 1.59
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     522 steps. Energy=    -293.7080113       time=       0.43
 Minus side of path:                     644 steps. Energy=    -290.3050394       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7080113  7.5884         -286.1196020  4.1854         -290.3050394  11.715   8.812  10.190   7.753
        *NEW* (Placed in 11)                                    Known (#5)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     33.290    
 decide> The unconnected minima in the chain and their distances are:
     6        2.55     9 
 

 tryconnect> Interpolation for minima 6_F and 9_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -280.4685069     RMS=6.239696391     images=  14
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   10.57     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.0422 Dev= 4.60% S= 5.06 time= 10.50
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.77
 isnewts> transition state is the same as number        8 energy=     -286.5776762095
 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:                     628 steps. Energy=    -291.3147369       time=       0.54
 Minus side of path:                     496 steps. Energy=    -294.5432482       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3147369  4.7371         -286.5776762  7.9656         -294.5432482  12.088   8.952  10.115   7.810
        Known (#9)                                              Known (#10)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     150.07    
 decide> The unconnected minima in the chain and their distances are:
     8        5.31     9 
 

 tryconnect> Interpolation for minima 8_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -264.2394678     RMS=18.31460031     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   12.94     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.3485 Dev= 1.09% S= 5.84 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number        6 energy=     -284.8307925000
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     538 steps. Energy=    -284.9605414       time=       0.44
 Minus side of path:                     521 steps. Energy=    -286.1546159       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9605414 0.12975         -284.8307925  1.3238         -286.1546159   4.691   4.452   2.444  32.327
        Known (#8)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     188.69    
 decide> The unconnected minima in the chain and their distances are:
     8        5.73     3 
 

 tryconnect> Interpolation for minima 3_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    73
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     87 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    112 steps, energy/image=    -280.9968526     RMS=2.112518081     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   9.923     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7303 Dev= 1.89% S= 8.23 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        126
 DNEB run yielded 1 true transition state(s) time=   3.76

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     565 steps. Energy=    -289.6354689       time=       0.48
 Minus side of path:                     595 steps. Energy=    -291.6203931       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  1.3005         -288.3349400  3.2855         -291.6203931  24.044  22.100   2.378  33.220
        Known (#3)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     240.81    
 decide> The unconnected minima in the chain and their distances are:
     6        4.93     5 
 

 tryconnect> Interpolation for minima 5_S and 6_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -281.6309572     RMS=1.126215638     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   13.82     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 805 RMS= 0.1698 Dev= 5.20% S= 6.67 time= 10.54
 Following    2 images are candidates for TS:    6   20  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   1.44
 isnewts> transition state is the same as number        7 energy=     -290.1433179273
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        8 energy=     -286.5776762095
 tryconnect> Will not repeat search for TS      2 same as TS      8

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     527 steps. Energy=    -290.3050394       time=       0.46
 Minus side of path:                     514 steps. Energy=    -291.3147369       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394 0.16172         -290.1433179  1.1714         -291.3147369   4.675   4.539   2.273  34.748
        Known (#5)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     267.11    
 decide> The unconnected minima in the chain and their distances are:
     6        6.43     1 
 

 tryconnect> Interpolation for minima 1_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     58 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     83 steps, energy/image=    -284.1659499     RMS=2.224604203     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   10.95     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 1.4200 Dev= 4.23% S= 8.59 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.87
 isnewts> transition state is the same as number        3 energy=     -287.4402978280
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     550 steps. Energy=    -290.3050394       time=       0.46
 Minus side of path:                     560 steps. Energy=    -289.6354689       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3050394  2.8647         -287.4402978  2.1952         -289.6354689   9.847   5.478  15.149   5.215
        Known (#5)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 12 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     300.15    
 decide> The unconnected minima in the chain and their distances are:
     8        5.31     9 
 

 tryconnect> Interpolation for minima 8_F and 9_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -267.1510341     RMS=5.860632565     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   14.03     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      177.8970085    
 Double-ended search iterations= 805 RMS= 0.3219 Dev= 4.34% S= 6.26 time= 10.56
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.88
 isnewts> transition state is the same as number        9 energy=     -286.1196019763
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     513 steps. Energy=    -293.7080113       time=       0.44
 Minus side of path:                     656 steps. Energy=    -290.3050394       time=       0.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7080113  7.5884         -286.1196020  4.1854         -290.3050394  11.719   8.815  10.174   7.765
        Known (#11)                                             Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 12 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     377.37    
 decide> The unconnected minima in the chain and their distances are:
     8        5.73     3 
 

 tryconnect> Interpolation for minima 3_S and 8_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    73
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     61 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     86 steps, energy/image=    -284.4707856     RMS=1.124408403     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      3     8 dist=   12.63     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      37.33456322    
 Double-ended search iterations= 805 RMS= 0.7116 Dev= 7.37% S= 11.51 time= 10.43
 Following    2 images are candidates for TS:    9   15  
 Converged to TS (number of iterations):         35
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.51

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     661 steps. Energy=    -289.6354689       time=       0.58
 Minus side of path:                     509 steps. Energy=    -293.2757925       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  3.9703         -285.6651900  7.6106         -293.2757925  11.725   8.849  10.194   7.750
        Known (#3)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     556 steps. Energy=    -284.9605414       time=       0.46
 Minus side of path:                     553 steps. Energy=    -284.4994382       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9605414  2.8665         -282.0940853  2.4054         -284.4994382  10.066   5.509  15.188   5.201
        Known (#8)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     15.755    
 decide> The unconnected minima in the chain and their distances are:
    14        2.50     3 
 

 tryconnect> Interpolation for minima 3_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -286.2049766     RMS=.3736183942     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      3    14 dist=   6.333     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 633 RMS= 0.2032 Dev= 4.09% S= 4.22 time= 0.71
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   6.10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 14 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     31.509    
 decide> The unconnected minima in the chain and their distances are:
    14        2.50     3 
 

 tryconnect> Interpolation for minima 3_S and 14_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -286.5787413     RMS=.4466845234     images=  14
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      3    14 dist=   6.341     Attempts, images and iterations=     1    14   490
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 490 RMS= 0.1895 Dev= 3.86% S= 3.56 time= 3.94
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.97
 isnewts> transition state is the same as number       16 energy=     -285.6651899809
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     650 steps. Energy=    -289.6354689       time=       0.57
 Minus side of path:                     506 steps. Energy=    -293.2757925       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6354689  3.9703         -285.6651900  7.6106         -293.2757925  11.725   8.849  10.192   7.751
        Known (#3)                                              Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 14 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     245.79    
 decide> The unconnected minima in the chain and their distances are:
    14        6.25     5 
 

 tryconnect> Interpolation for minima 5_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -281.7183185     RMS=3.497852355     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      5    14 dist=   10.77     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 107 RMS= 4.8121 Dev= 2.18% S= 9.04 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.68
 isnewts> transition state is the same as number       17 energy=     -282.0940853411
 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:                     546 steps. Energy=    -284.9605414       time=       0.45
 Minus side of path:                     561 steps. Energy=    -284.4994382       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.9605414  2.8665         -282.0940853  2.4054         -284.4994382  10.066   5.509  15.192   5.200
        Known (#8)                                              Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 14 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     395.03    
 decide> The unconnected minima in the chain and their distances are:
    14        7.33     1 
 

 tryconnect> Interpolation for minima 1_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -272.5144361     RMS=14.85378214     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      1    14 dist=   14.31     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 142 RMS= 0.7125 Dev= 1.12% S= 7.82 time= 0.32
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     530 steps. Energy=    -284.4994382       time=       0.43
 Minus side of path:                     545 steps. Energy=    -285.3740167       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.4994382 0.48135         -284.0180863  1.3559         -285.3740167   6.440   6.123   2.816  28.054
        Known (#14)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 15 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     22.131    
 decide> The unconnected minima in the chain and their distances are:
    15        2.80     1 
 

 tryconnect> Interpolation for minima 1_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -283.7406069     RMS=6.094977180     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   11.32     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.0228 Dev= 6.69% S= 3.15 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     626 steps. Energy=    -290.4710602       time=       0.67
 Minus side of path:                     493 steps. Energy=    -293.8953551       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  4.6270         -285.8440612  8.0513         -293.8953551  12.045   8.923   9.995   7.904
        Known (#1)                                              *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    68   74 from     0.14259E-01 to     0.15250E-01 ref=     4.2716    
 checkperc> Increasing con cutoff atoms    68   75 from     0.19437E-01 to     0.21120E-01 ref=     5.6467    
 checkperc> Increasing con cutoff atoms    69   75 from     0.11524E-01 to     0.12185E-01 ref=     4.1285    
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 16 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     44.261    
 decide> The unconnected minima in the chain and their distances are:
    15        2.80     1 
 

 tryconnect> Interpolation for minima 1_S and 15_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -269.5983956     RMS=9.801143040     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   12.93     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      33.86354941    
 Double-ended search iterations= 805 RMS= 0.0453 Dev= 6.36% S= 5.82 time= 10.65
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   1.01
 isnewts> transition state is the same as number       21 energy=     -285.8440612109
 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:                     623 steps. Energy=    -290.4710602       time=       0.70
 Minus side of path:                     491 steps. Energy=    -293.8953551       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  4.6270         -285.8440612  8.0513         -293.8953551  12.046   8.924   9.998   7.901
        Known (#1)                                              Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 16 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     292.92    
 decide> The unconnected minima in the chain and their distances are:
    15        6.63     9 
 

 tryconnect> Interpolation for minima 9_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -284.6825434     RMS=1.177406820     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      9    15 dist=   13.02     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 0.9301 Dev= 2.40% S= 8.74 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=   0.83
 isnewts> transition state is the same as number        3 energy=     -287.4402978282
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 16 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     295.18    
 decide> The unconnected minima in the chain and their distances are:
    15        6.65     3 
 

 tryconnect> Interpolation for minima 3_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -270.7824654     RMS=7.634244284     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      3    15 dist=   14.18     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.6237 Dev= 4.96% S= 7.08 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.62
 isnewts> transition state is the same as number       20 energy=     -284.0180863403
 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:                     526 steps. Energy=    -284.4994382       time=       0.45
 Minus side of path:                     549 steps. Energy=    -285.3740167       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.4994382 0.48135         -284.0180863  1.3559         -285.3740167   6.439   6.123   2.815  28.068
        Known (#14)                                             Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 16 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     431.09    
 decide> The unconnected minima in the chain and their distances are:
     6        7.54     3 
 

 tryconnect> Interpolation for minima 3_S and 6_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -281.0804436     RMS=.4710642680     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   9.758     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 4.0795 Dev= 1.55% S= 9.28 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=   0.78
 isnewts> transition state is the same as number       17 energy=     -282.0940853411
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 16 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     491.58    
 decide> The unconnected minima in the chain and their distances are:
    14        6.25     5 
 

 tryconnect> Interpolation for minima 5_S and 14_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     61 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     86 steps, energy/image=    -283.5485442     RMS=1.012432892     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      5    14 dist=   15.03     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 805 RMS= 0.0989 Dev= 7.21% S= 12.51 time= 10.35
 Following    2 images are candidates for TS:    8   13  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   1.45
 isnewts> transition state is the same as number        9 energy=     -286.1196019763
 tryconnect> Will not repeat search for TS      1 same as TS      9
 isnewts> transition state is the same as number       17 energy=     -282.0940853411
 tryconnect> Will not repeat search for TS      2 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 16 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     534.22    
 decide> The unconnected minima in the chain and their distances are:
     6        6.43     1 
 

 tryconnect> Interpolation for minima 1_S and 6_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -286.2996984     RMS=1.470712098     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   10.70     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      81.49666933    
 Double-ended search iterations= 805 RMS= 0.7255 Dev= 4.92% S= 10.12 time= 10.39
 Following    2 images are candidates for TS:   10   22  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=   1.66
 isnewts> transition state is the same as number        3 energy=     -287.4402978282
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number        8 energy=     -286.5776762095
 tryconnect> Will not repeat search for TS      2 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 16 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     545.56    
 decide> The unconnected minima in the chain and their distances are:
    14        8.16     9 
 

 tryconnect> Interpolation for minima 9_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -201.8891124     RMS=39.85174941     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      9    14 dist=   16.94     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.3956 Dev= 2.27% S= 10.73 time= 0.49
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=   1.60
 isnewts> transition state is the same as number        3 energy=     -287.4402978282
 tryconnect> Will not repeat search for TS      1 same as TS      3
 isnewts> transition state is the same as number       20 energy=     -284.0180863402
 tryconnect> Will not repeat search for TS      2 same as TS     20
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 16 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     565.59    
 decide> The unconnected minima in the chain and their distances are:
    15        8.26     5 
 

 tryconnect> Interpolation for minima 5_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -280.7361054     RMS=.7284165999     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      5    15 dist=   11.41     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.3892 Dev= 1.92% S= 10.70 time= 0.18
 Following    1 images are candidates for TS:    3  
 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       20 energy=     -284.0180863402
 tryconnect> Will not repeat search for TS      1 same as TS     20
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 16 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     585.84    
 decide> The unconnected minima in the chain and their distances are:
    15        6.63     9 
 

 tryconnect> Interpolation for minima 9_S and 15_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -284.3240538     RMS=.5851503256     images=  15
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      9    15 dist=   18.04     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.2338 Dev= 7.44% S= 12.67 time= 10.37
 Following    2 images are candidates for TS:    7   15  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=   1.67
 isnewts> transition state is the same as number        8 energy=     -286.5776762095
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       17 energy=     -282.0940853411
 tryconnect> Will not repeat search for TS      2 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 16 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     590.36    
 decide> The unconnected minima in the chain and their distances are:
    15        6.65     3 
 

 tryconnect> Interpolation for minima 3_S and 15_F using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -274.1102069     RMS=2.399891289     images=  15
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      3    15 dist=   15.02     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 805 RMS= 0.1019 Dev= 5.10% S= 9.69 time= 10.41
 Following    2 images are candidates for TS:    8   21  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         27
 DNEB run yielded 2 true transition state(s) time=   1.44
 isnewts> transition state is the same as number        1 energy=     -289.1836394476
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       21 energy=     -285.8440612109
 tryconnect> Will not repeat search for TS      2 same as TS     21

 >>>>>  Path run for ts 24 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     541 steps. Energy=    -290.4710602       time=       0.45
 Minus side of path:                     533 steps. Energy=    -289.6354689       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4710602  1.2874         -289.1836394 0.45183         -289.6354689   7.244   6.890   2.690  29.371
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 16 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     608.54    
 decide> The unconnected minima in the chain and their distances are:
     8        8.46     1 
 

 tryconnect> Interpolation for minima 1_S and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     56 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     81 steps, energy/image=    -258.0452717     RMS=15.96786524     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   18.08     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 175 RMS= 1.5468 Dev= 1.25% S= 10.88 time= 0.49
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number       17 energy=     -282.0940853411
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 16 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     626.02    
 decide> The unconnected minima in the chain and their distances are:
    14        8.55    13 
 

 tryconnect> Interpolation for minima 13_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -284.0662097     RMS=.8543296282     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     13    14 dist=   10.32     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.2517 Dev= 0.41% S= 9.35 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     498 steps. Energy=    -284.4994382       time=       0.40
 Minus side of path:                     554 steps. Energy=    -293.2757925       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.4994382 0.13922         -284.3602223  8.9156         -293.2757925   9.141   8.548   9.605   8.225
        Known (#14)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -290.4710602  1.2874        -289.1836394 0.45183        -289.6354689   7.244   6.890   2.690  29.370
  16     -289.6354689  3.9703        -285.6651900  7.6106        -293.2757925  11.725   8.849  10.194   7.750
  25     -293.2757925  8.9156        -284.3602223 0.13922        -284.4994382   9.141   8.548   9.605   8.225
  17     -284.4994382  2.4054        -282.0940853  2.8665        -284.9605414  10.066   5.509  15.188   5.201
   6     -284.9605414 0.12975        -284.8307925  1.3238        -286.1546159   4.691   4.452   2.444  32.328
   4     -286.1546159  2.1653        -283.9893563  9.0016        -292.9909246  14.261  13.473   2.656  29.741
   5     -292.9909246 0.14045E-01    -292.9768792 0.38927        -293.3661541   4.006   3.935   3.296  23.966
   2     -293.3661541  1.4730        -291.8931679 0.72419        -292.6173548   4.193   4.026   7.897  10.004

 Number of TS in the path       =      8
 Number of cycles               =     31

 Elapsed time=                               177.65
 OPTIM> # of energy calls=                         64 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            246212 time=         131.39 %= 74.0
 OPTIM> # of energy+gradient+Hessian calls=      1449 time=           1.66 %=  0.9
