
 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 10:29:29 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=    -289.5458592     RMS force=    0.8751497000E-06
 OPTIM> Final energy  =    -290.6586499     RMS force=    0.7074784747E-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      19.69065998    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3813.7    
 decide> The unconnected minima in the chain and their distances are:
     2       15.60     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=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    197 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    222 steps, energy/image=    -274.7894303     RMS=3.178335687     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   23.74     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 245 RMS= 0.9717 Dev= 3.57% S= 19.84 time= 0.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   1.63

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     517 steps. Energy=    -290.0022340       time=       0.42
 Minus side of path:                     519 steps. Energy=    -292.2731564       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0022340  2.8938         -287.1084255  5.1647         -292.2731564  11.323  10.560   5.129  15.403
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    35   37 from     0.35199E-02 to     0.39254E-02 ref=     1.3268    
 checkperc> Increasing con cutoff atoms    58   60 from     0.20700E-02 to     0.20782E-02 ref=     1.3264    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1353.4    
 decide> The unconnected minima in the chain and their distances are:
     2        7.62     4     3        9.68     1 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -282.3207336     RMS=1.101726136     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   11.50     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.6969 Dev= 1.31% S= 9.97 time= 0.18
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.75

 tryconnect> Interpolation for minima 1_S and 3_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=    61
 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=    -281.0240555     RMS=.8123469031     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   14.11     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.4820 Dev= 0.70% S= 12.15 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.12

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     485 steps. Energy=    -289.3499236       time=       0.40
 Minus side of path:                     485 steps. Energy=    -289.5458592       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3499236 0.54131         -288.8086127 0.73725         -289.5458592   4.646   4.558   3.536  22.339
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1437.9    
 decide> The unconnected minima in the chain and their distances are:
     2        7.62     4     3        8.19     5 
 

 tryconnect> Interpolation for minima 2_F and 4_U 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     76 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    101 steps, energy/image=    -283.5246741     RMS=1.277765862     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   14.20     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 2.8256 Dev= 4.60% S= 14.01 time= 10.67
 Following    2 images are candidates for TS:    7   12  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         36
 DNEB run yielded 2 true transition state(s) time=   2.37

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     532 steps. Energy=    -295.9833561       time=       0.44
 Minus side of path:                     445 steps. Energy=    -288.6470761       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9833561  7.3665         -288.6168528 0.30223E-01     -288.6470761   6.343   5.759  17.942   4.403
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    26   27 from     0.10725E-01 to     0.15600E-01 ref=     1.7257    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     527 steps. Energy=    -292.2731564       time=       0.49
 Minus side of path:                     516 steps. Energy=    -292.3645122       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2731564  4.6646         -287.6086043  4.7559         -292.3645122   9.166   6.161   6.726  11.745
        Known (#4)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U 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=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     99 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    124 steps, energy/image=    -281.3720347     RMS=.9896204702     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   11.87     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3906 Dev= 1.46% S= 11.13 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.26

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     520 steps. Energy=    -291.1399499       time=       0.47
 Minus side of path:                     590 steps. Energy=    -292.3645122       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1399499  2.5451         -288.5948345  3.7697         -292.3645122  12.449  11.040   2.824  27.977
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     1303.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.70     8     3        5.35     7     7        6.14     5 
 

 tryconnect> Interpolation for minima 2_F and 8_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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     80 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    105 steps, energy/image=    -281.8809597     RMS=1.255941298     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   12.65     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3483 Dev= 1.34% S= 11.50 time= 0.19
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.90

 tryconnect> Interpolation for minima 3_U 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=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -281.7809760     RMS=.8607702014     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   8.279     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 3.2321 Dev= 3.18% S= 6.81 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     521 steps. Energy=    -290.0022340       time=       0.49
 Minus side of path:                     511 steps. Energy=    -288.6500658       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0022340  2.1865         -287.8157319 0.83433         -288.6500658   6.065   5.100   4.560  17.325
        Known (#3)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S 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=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     81 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    106 steps, energy/image=    -281.2266612     RMS=2.909850417     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   10.18     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 2.1981 Dev= 2.66% S= 8.65 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.61

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     502 steps. Energy=    -290.9419014       time=       0.39
 Minus side of path:                     485 steps. Energy=    -291.1399499       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9419014 0.38864         -290.5532631 0.58669         -291.1399499   6.905   6.797   3.760  21.010
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1889.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.24     7     7        6.14     5 
 

 tryconnect> Interpolation for minima 2_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=    52
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -278.3103410     RMS=1.470789219     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   14.66     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2851 Dev= 1.97% S= 15.25 time= 0.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     490 steps. Energy=    -288.9522514       time=       0.40
 Minus side of path:                     487 steps. Energy=    -290.5135575       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.9522514 0.40190         -288.5503551  1.9632         -290.5135575   7.790   7.501   2.356  33.525
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    37   38 from     0.50737E-02 to     0.52149E-02 ref=    0.98222    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S and 7_U 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     60 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     85 steps, energy/image=    -284.8641414     RMS=1.310698230     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   10.76     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 805 RMS= 0.8479 Dev= 3.98% S= 15.94 time= 10.38
 Following    3 images are candidates for TS:   10   15   22  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         61
 DNEB run yielded 3 true transition state(s) time=   2.45

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     544 steps. Energy=    -289.3499236       time=       0.46
 Minus side of path:                     524 steps. Energy=    -289.1481876       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3499236  2.3618         -286.9881264  2.1601         -289.1481876  10.411   7.560   9.227   8.561
        Known (#5)                                              *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     523 steps. Energy=    -289.1481876       time=       0.43
 Minus side of path:                     511 steps. Energy=    -289.3499236       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1481876  3.2779         -285.8703322  3.4796         -289.3499236   6.914   5.997  14.737   5.361
        Known (#16)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     450 steps. Energy=    -295.9833561       time=       0.35
 Minus side of path:                     470 steps. Energy=    -295.8855109       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9833561 0.30350         -295.6798597 0.20565         -295.8855109   5.712   5.509   7.847  10.068
        Known (#6)                                              *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     841.85    
 decide> The unconnected minima in the chain and their distances are:
     2        3.88    15    15        7.87     4     3        6.65    17 
 

 tryconnect> Interpolation for minima 2_F and 15_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=    76
 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=    -287.2398133     RMS=.2685518821     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      2    15 dist=   4.867     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.3940 Dev= 0.97% S= 3.92 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     455 steps. Energy=    -290.5135575       time=       0.36
 Minus side of path:                     450 steps. Energy=    -290.6586499       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5135575 0.64184         -289.8717158 0.78693         -290.6586499   4.065   3.878   6.475  12.201
        Known (#15)                                             Known (#2)
 Unconnected minimum 15 found its way to F set.

 tryconnect> Interpolation for minima 4_U 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    106 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    131 steps, energy/image=    -282.6930330     RMS=.6204028881     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      4    15 dist=   15.40     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 1.6516 Dev= 1.89% S= 12.85 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     634 steps. Energy=    -292.4136176       time=       0.56
 Minus side of path:                     536 steps. Energy=    -285.3784547       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4136176  8.5128         -283.9008374  1.4776         -285.3784547  25.018  22.305   1.749  45.179
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    35   36 from     0.33978E-02 to     0.36609E-02 ref=     1.2299    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 17_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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     71 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     96 steps, energy/image=    -283.5882626     RMS=1.871917835     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      3    17 dist=   9.292     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.8229 Dev= 0.55% S= 7.78 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   1.21

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     506 steps. Energy=    -288.7464079       time=       0.41
 Minus side of path:                     528 steps. Energy=    -289.0946466       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7464079 0.14307         -288.6033420 0.49130         -289.0946466   6.153   5.947   7.485  10.554
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 22 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      3 missing connections, weight=     357.58    
 decide> The unconnected minima in the chain and their distances are:
    14        4.78    19    19        5.74     6     7        3.87    17 
 

 tryconnect> Interpolation for minima 14_F and 19_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     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -274.6670633     RMS=15.67673498     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     14    19 dist=   12.78     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.9290 Dev= 2.60% S= 5.53 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     493 steps. Energy=    -292.4136176       time=       0.44
 Minus side of path:                     497 steps. Energy=    -288.9522514       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4136176  6.9118         -285.5018527  3.4504         -288.9522514   6.054   4.789  16.940   4.663
        Known (#19)                                             Known (#14)
 Unconnected minimum 19 found its way to F set.

 tryconnect> Interpolation for minima 6_U and 19_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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -253.2976019     RMS=15.37546502     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      6    19 dist=   13.28     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 105 RMS= 0.4091 Dev= 1.26% S= 6.08 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     629 steps. Energy=    -292.4136176       time=       0.58
 Minus side of path:                     500 steps. Energy=    -292.4136176       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4136176  3.3164         -289.0971679  3.3164         -292.4136176  12.495   4.907  18.359   4.303
        *NEW* (Placed in 23)                                    Known (#19)
 Unconnected minimum 23 found its way to F set.

 tryconnect> Interpolation for minima 7_U and 17_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=    76
 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=    -276.5218822     RMS=18.01113526     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      7    17 dist=   11.93     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.0815 Dev= 1.74% S= 3.88 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.14
 isnewts> transition state is the same as number       11 energy=     -295.6798596628
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     483 steps. Energy=    -295.9833561       time=       0.41
 Minus side of path:                     463 steps. Energy=    -295.8855109       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9833561 0.30350         -295.6798597 0.20565         -295.8855109   5.712   5.509   7.823  10.099
        Known (#6)                                              Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 23 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     494.16    
 decide> The unconnected minima in the chain and their distances are:
    19        7.22     7     7        3.87    17 
 

 tryconnect> Interpolation for minima 7_U and 19_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=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     85 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    110 steps, energy/image=    -281.1451975     RMS=.9669255462     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      7    19 dist=   10.86     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5821 Dev= 1.40% S= 9.75 time= 0.18
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   5.35

 tryconnect> Interpolation for minima 7_U and 17_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=    76
 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=    -283.8414845     RMS=5.356092962     images=  15
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      7    17 dist=   13.45     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 805 RMS= 0.1733 Dev= 4.30% S= 7.56 time= 10.78
 Following    2 images are candidates for TS:    3   19  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.09
 isnewts> transition state is the same as number        3 energy=     -288.6168528033
 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:                     540 steps. Energy=    -295.9833561       time=       0.45
 Minus side of path:                     473 steps. Energy=    -288.6470761       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9833561  7.3665         -288.6168528 0.30223E-01     -288.6470761   6.344   5.759  17.957   4.399
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     521 steps. Energy=    -295.9833561       time=       0.44
 Minus side of path:                     472 steps. Energy=    -289.3499236       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9833561  6.7308         -289.2525188 0.97405E-01     -289.3499236   9.050   7.440  11.221   7.040
        Known (#6)                                              Known (#17)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 23 minima and 19 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     379.86    
 decide> The unconnected minima in the chain and their distances are:
    19        5.74     6 
 

 tryconnect> Interpolation for minima 6_S and 19_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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     21 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     46 steps, energy/image=    -285.5421754     RMS=.5967399274     images=  15
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      6    19 dist=   8.043     Attempts, images and iterations=     1    18   630
 lbfgs> Final DNEB force constant     0.2703907739    
 Double-ended search iterations= 630 RMS= 0.0200 Dev= 2.52% S= 9.70 time= 6.43
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number       16 energy=     -289.0971679401
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     624 steps. Energy=    -292.4136176       time=       0.56
 Minus side of path:                     513 steps. Energy=    -292.4136176       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4136176  3.3164         -289.0971679  3.3164         -292.4136176  12.513   4.946  17.906   4.412
        Known (#23)                                             Known (#19)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     387.36    
 decide> The unconnected minima in the chain and their distances are:
    23        7.28     6 
 

 tryconnect> Interpolation for minima 6_S and 23_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=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     66 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     91 steps, energy/image=    -69.04199007     RMS=32.33154813     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima      6    23 dist=   17.06     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.3104 Dev= 3.31% S= 10.63 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.19
 isnewts> transition state is the same as number       16 energy=     -289.0971679401
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     553.03    
 decide> The unconnected minima in the chain and their distances are:
    19        8.20    18 
 

 tryconnect> Interpolation for minima 18_S and 19_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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -233.0257758     RMS=24.63863264     images=   3
 intlbfgs> First  minimum number     18
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     18    19 dist=   15.39     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.6682 Dev= 2.67% S= 8.78 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number       16 energy=     -289.0971679400
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 23 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     628.35    
 decide> The unconnected minima in the chain and their distances are:
    23        8.55     7 
 

 tryconnect> Interpolation for minima 7_S and 23_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=    66
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    142 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    167 steps, energy/image=    -282.6307428     RMS=2.791847574     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     23
 intlbfgs> DNEB for minima      7    23 dist=   14.55     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4487 Dev= 2.70% S= 13.04 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     590 steps. Energy=    -292.4136176       time=       0.50
 Minus side of path:                     510 steps. Energy=    -295.9833561       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4136176  2.0420         -290.3716629  5.6117         -295.9833561  15.324   7.304   8.837   8.940
        Known (#23)                                             Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -289.5458592 0.73725        -288.8086127 0.54131        -289.3499236   4.646   4.558   3.536  22.339
   9     -289.3499236  2.3618        -286.9881264  2.1601        -289.1481876  10.411   7.560   9.227   8.561
  10     -289.1481876  3.2779        -285.8703322  3.4796        -289.3499236   6.914   5.997  14.737   5.361
  19     -289.3499236 0.97405E-01    -289.2525188  6.7308        -295.9833561   9.050   7.440  11.221   7.040
  21     -295.9833561  5.6117        -290.3716629  2.0420        -292.4136176  15.324   7.304   8.837   8.940
  16     -292.4136176  3.3164        -289.0971679  3.3164        -292.4136176  12.495   4.907  18.359   4.303
  15     -292.4136176  6.9118        -285.5018527  3.4504        -288.9522514   6.054   4.789  16.940   4.663
   8     -288.9522514 0.40190        -288.5503551  1.9632        -290.5135575   7.790   7.501   2.356  33.525
  12     -290.5135575 0.64184        -289.8717158 0.78693        -290.6586499   4.065   3.878   6.475  12.201

 Number of TS in the path       =      9
 Number of cycles               =     12

 Elapsed time=                               107.03
 OPTIM> # of energy calls=                         44 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=            117649 time=          63.53 %= 59.4
 OPTIM> # of energy+gradient+Hessian calls=      1777 time=           2.21 %=  2.1
