
 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 10:31:18 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=    -297.8847576     RMS force=    0.9714585828E-06
 OPTIM> Final energy  =    -292.8127679     RMS force=    0.9763384303E-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      16.20020930    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     2340.7    
 decide> The unconnected minima in the chain and their distances are:
     2       13.26     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=    47
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    118 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    143 steps, energy/image=    -282.5080603     RMS=3.490456736     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   17.97     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.3267 Dev= 1.27% S= 18.22 time= 0.51
 Following    2 images are candidates for TS:    3    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   5.85

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     512 steps. Energy=    -296.3505301       time=       0.43
 Minus side of path:                     509 steps. Energy=    -292.8127679       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.3505301  3.8326         -292.5178944 0.29487         -292.8127679   8.655   6.342  20.578   3.839
        *NEW* (Placed in 3)                                     Known (#2)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3456.8    
 decide> The unconnected minima in the chain and their distances are:
     3       15.10     1 
 

 tryconnect> Interpolation for minima 1_S and 3_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=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    136 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    161 steps, energy/image=    -284.7965731     RMS=2.684589603     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   20.85     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 1.8055 Dev= 4.33% S= 20.21 time= 0.76
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         62
 Converged to TS (number of iterations):         44
 DNEB run yielded 2 true transition state(s) time=   2.18

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     466 steps. Energy=    -297.8847576       time=       0.43
 Minus side of path:                     445 steps. Energy=    -301.3692368       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8847576 0.53390         -297.3508557  4.0184         -301.3692368   8.291   7.734   3.274  24.133
        Known (#1)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     532 steps. Energy=    -291.7345143       time=       0.46
 Minus side of path:                     526 steps. Energy=    -297.1179669       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7345143 0.83569         -290.8988259  6.2191         -297.1179669   9.791   8.033  13.994   5.645
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1122.8    
 decide> The unconnected minima in the chain and their distances are:
     2       10.38     4 
 

 tryconnect> Interpolation for minima 2_F and 4_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=    66
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    120 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    145 steps, energy/image=    -284.0849223     RMS=.8632960471     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   19.34     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.9717 Dev= 5.46% S= 13.41 time= 0.53
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.25

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     430 steps. Energy=    -295.6611903       time=       0.34
 Minus side of path:                     571 steps. Energy=    -300.7965359       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6611903 0.54134         -295.1198517  5.6767         -300.7965359  17.228  16.621   3.618  21.836
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    12   15 from     0.14562E-01 to     0.21938E-01 ref=     1.9959    
 checkperc> Increasing con cutoff atoms    15   16 from     0.11749E-01 to     0.12953E-01 ref=     1.7298    
 checkperc> Increasing con cutoff atoms    63   67 from     0.24217E-01 to     0.24856E-01 ref=     2.4426    
 checkperc> Increasing con cutoff atoms    68   75 from     0.19437E-01 to     0.19490E-01 ref=     5.6467    
 checkperc> Increasing con cutoff atoms    69   75 from     0.11524E-01 to     0.11586E-01 ref=     4.1285    
 checkperc> Increasing con cutoff atoms    72   73 from     0.30553E-02 to     0.37898E-02 ref=     1.3792    
 checkperc> Increasing con cutoff atoms    72   74 from     0.42772E-02 to     0.56575E-02 ref=     2.3821    
 checkperc> Increasing con cutoff atoms    72   75 from     0.12414E-01 to     0.14648E-01 ref=     3.6416    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     1030.4    
 decide> The unconnected minima in the chain and their distances are:
     2        4.18     5     5        8.97     8     8        6.15     4 
 

 tryconnect> Interpolation for minima 2_F and 5_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=    75
 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=    -285.9425729     RMS=8.450943478     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   12.37     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.3308 Dev= 0.79% S= 4.25 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     484 steps. Energy=    -292.8127679       time=       0.41
 Minus side of path:                     524 steps. Energy=    -291.7345143       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8127679  1.6097         -291.2030468 0.53147         -291.7345143   4.431   4.176   8.312   9.504
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 5_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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -288.5601933     RMS=.2304443881     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   11.59     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.4603 Dev= 0.68% S= 9.32 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        137
 DNEB run yielded 1 true transition state(s) time=   2.52

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     669 steps. Energy=    -297.0102490       time=       0.61
 Minus side of path:                     535 steps. Energy=    -290.5363303       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0102490  8.0921         -288.9181737  1.6182         -290.5363303  19.728  15.846   1.784  44.273
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_S 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=    73
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -292.1242090     RMS=1.601997873     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   12.66     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.8759 Dev= 2.65% S= 7.81 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     470 steps. Energy=    -301.3692368       time=       0.38
 Minus side of path:                     487 steps. Energy=    -300.7965359       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  5.1225         -296.2466972  4.5498         -300.7965359   9.447   6.164  13.330   5.926
        Known (#4)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     949.32    
 decide> The unconnected minima in the chain and their distances are:
     2        9.82     8 
 

 tryconnect> Interpolation for minima 2_F and 8_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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -288.3190997     RMS=.4419358771     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   13.16     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.6013 Dev= 1.35% S= 10.16 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     430 steps. Energy=    -301.3692368       time=       0.36
 Minus side of path:                     445 steps. Energy=    -300.7965359       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  1.4723         -299.8969260 0.89961         -300.7965359   4.414   4.277   7.528  10.494
        *NEW* (Placed in 11)                                    Known (#8)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     782.62    
 decide> The unconnected minima in the chain and their distances are:
     2        9.21    11 
 

 tryconnect> Interpolation for minima 2_F and 11_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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -274.1247507     RMS=16.15651696     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   17.62     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 0.1272 Dev= 0.88% S= 9.69 time= 0.53
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     466 steps. Energy=    -296.3505301       time=       0.38
 Minus side of path:                     475 steps. Energy=    -294.8900397       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.3505301  2.6339         -293.7166063  1.1734         -294.8900397   9.073   8.179   6.746  11.711
        Known (#3)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1054.2    
 decide> The unconnected minima in the chain and their distances are:
     5       10.17    11 
 

 tryconnect> Interpolation for minima 5_F and 11_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=    66
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -287.5409862     RMS=.4957456766     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      5    11 dist=   13.08     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.2721 Dev= 1.67% S= 10.54 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number        8 energy=     -299.8969259803
 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:                     441 steps. Energy=    -301.3692368       time=       0.36
 Minus side of path:                     443 steps. Energy=    -300.7965359       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  1.4723         -299.8969260 0.89961         -300.7965359   4.414   4.278   7.511  10.518
        Known (#11)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1295.2    
 decide> The unconnected minima in the chain and their distances are:
    12       10.89    11 
 

 tryconnect> Interpolation for minima 11_S and 12_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    115 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    140 steps, energy/image=    -288.2388941     RMS=1.175210614     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     11    12 dist=   14.31     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 1.5217 Dev= 2.35% S= 12.54 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        100
 DNEB run yielded 1 true transition state(s) time=   1.85

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     486 steps. Energy=    -297.0521301       time=       0.45
 Minus side of path:                     523 steps. Energy=    -299.3554854       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0521301  4.9931         -292.0590026  7.2965         -299.3554854  10.610   8.735   5.485  14.402
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms    31   32 from     0.15741E-01 to     0.18259E-01 ref=     2.1155    
 checkperc> Increasing con cutoff atoms    33   35 from     0.45273E-01 to     0.50790E-01 ref=     2.5752    
 checkperc> Increasing con cutoff atoms    33   40 from     0.45402E-01 to     0.53166E-01 ref=     2.5226    
 checkperc> Increasing con cutoff atoms    35   37 from     0.35199E-02 to     0.40892E-02 ref=     1.3268    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1153.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.86    13    14        5.77    11 
 

 tryconnect> Interpolation for minima 2_F and 13_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=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    107 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    132 steps, energy/image=    -286.4869124     RMS=.7529866502     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      2    13 dist=   19.47     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 175 RMS= 0.9841 Dev= 2.54% S= 12.88 time= 0.52
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.32
 isnewts> transition state is the same as number        9 energy=     -293.7166062775
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     490 steps. Energy=    -296.3505301       time=       0.47
 Minus side of path:                     478 steps. Energy=    -294.8900397       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.3505301  2.6339         -293.7166063  1.1734         -294.8900397   9.074   8.181   6.696  11.797
        Known (#3)                                              Known (#12)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 11_S and 14_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     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -265.4545524     RMS=24.56466668     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima     11    14 dist=   14.98     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.3375 Dev= 2.09% S= 7.42 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     452 steps. Energy=    -298.2459504       time=       0.40
 Minus side of path:                     445 steps. Energy=    -301.3692368       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2459504  3.4961         -294.7498928  6.6193         -301.3692368   6.727   5.334  13.194   5.988
        *NEW* (Placed in 15)                                    Known (#11)
 checkperc> Increasing con cutoff atoms    21   30 from     0.46013E-01 to     0.52562E-01 ref=     2.4810    
 checkperc> Increasing con cutoff atoms    21   31 from     0.85356E-01 to     0.99359E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    37   38 from     0.50737E-02 to     0.70569E-02 ref=    0.98222    
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     789.37    
 decide> The unconnected minima in the chain and their distances are:
     2        9.23    15 
 

 tryconnect> Interpolation for minima 2_F and 15_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=    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=    -287.5321990     RMS=.6128691194     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      2    15 dist=   13.60     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.3645 Dev= 1.59% S= 10.16 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.95
 isnewts> transition state is the same as number       13 energy=     -294.7498928463
 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:                     442 steps. Energy=    -298.2459504       time=       0.37
 Minus side of path:                     450 steps. Energy=    -301.3692368       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2459504  3.4961         -294.7498928  6.6193         -301.3692368   6.727   5.335  12.959   6.096
        Known (#15)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1019.5    
 decide> The unconnected minima in the chain and their distances are:
     5       10.05    15 
 

 tryconnect> Interpolation for minima 5_F and 15_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=    66
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -286.1677351     RMS=.4996601295     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      5    15 dist=   14.81     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.4093 Dev= 2.17% S= 10.91 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number        5 energy=     -291.2030468226
 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:                     509 steps. Energy=    -292.8127679       time=       0.44
 Minus side of path:                     536 steps. Energy=    -291.7345143       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8127679  1.6097         -291.2030468 0.53147         -291.7345143   4.431   4.176   8.301   9.517
        Known (#2)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1256.8    
 decide> The unconnected minima in the chain and their distances are:
    12       10.50    13    14        4.55    15 
 

 tryconnect> Interpolation for minima 12_F and 13_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=    69
 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=    -286.4430576     RMS=2.232095814     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     12    13 dist=   15.26     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.3400 Dev= 1.73% S= 13.43 time= 0.35
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     473 steps. Energy=    -294.0375371       time=       0.38
 Minus side of path:                     437 steps. Energy=    -293.5344297       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0375371 0.70160         -293.3359404 0.19849         -293.5344297   5.513   4.589   8.207   9.626
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 checkperc> Increasing con cutoff atoms    26   27 from     0.10725E-01 to     0.10853E-01 ref=     1.7257    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 14_U and 15_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     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -295.3021925     RMS=.8255692005     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     14    15 dist=   5.664     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.2423 Dev= 0.52% S= 4.62 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     456 steps. Energy=    -298.2459504       time=       0.36
 Minus side of path:                     463 steps. Energy=    -299.3554854       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2459504 0.67883         -297.5671175  1.7884         -299.3554854   5.162   4.548   5.488  14.396
        Known (#15)                                             Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     380.41    
 decide> The unconnected minima in the chain and their distances are:
    12        3.51    16    17        6.95    11 
 

 tryconnect> Interpolation for minima 12_F and 16_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=    -291.7124493     RMS=.9523769008     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     12    16 dist=   5.714     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.2637 Dev= 0.95% S= 3.54 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     489 steps. Energy=    -294.8900397       time=       0.40
 Minus side of path:                     468 steps. Energy=    -294.0375371       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8900397  1.0238         -293.8662613 0.17128         -294.0375371   4.558   3.513   7.359  10.735
        Known (#12)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> Interpolation for minima 11_S and 17_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     41 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     66 steps, energy/image=    -274.8399121     RMS=13.29162650     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     11    17 dist=   14.42     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.4648 Dev= 1.23% S= 7.78 time= 0.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   1.37

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     498 steps. Energy=    -297.3350382       time=       0.42
 Minus side of path:                     443 steps. Energy=    -292.6027623       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3350382  4.9314         -292.4036564 0.19911         -292.6027623  14.968  13.041   3.457  22.855
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms    52   55 from     0.18921E-01 to     0.21510E-01 ref=     2.0049    
 checkperc> Increasing con cutoff atoms    54   57 from     0.66251E-01 to     0.68742E-01 ref=     2.4571    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     392.57    
 decide> The unconnected minima in the chain and their distances are:
    17        7.31    13 
 

 tryconnect> Interpolation for minima 13_S and 17_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     78 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    103 steps, energy/image=    -288.4057921     RMS=2.834482524     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     13    17 dist=   11.29     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.8748 Dev= 1.42% S= 9.17 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     515 steps. Energy=    -299.3554854       time=       0.47
 Minus side of path:                     455 steps. Energy=    -293.5344297       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.3554854  6.2608         -293.0947294 0.43970         -293.5344297   9.424   8.897   7.101  11.125
        Known (#14)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   2     -297.8847576 0.53390        -297.3508557  4.0184        -301.3692368   8.291   7.734   3.274  24.133
   7     -301.3692368  5.1225        -296.2466972  4.5498        -300.7965359   9.447   6.164  13.330   5.926
   8     -300.7965359 0.89961        -299.8969260  1.4723        -301.3692368   4.414   4.277   7.528  10.494
  13     -301.3692368  6.6193        -294.7498928  3.4961        -298.2459504   6.727   5.334  13.194   5.988
  17     -298.2459504 0.67883        -297.5671175  1.7884        -299.3554854   5.162   4.548   5.488  14.396
  20     -299.3554854  6.2608        -293.0947294 0.43970        -293.5344297   9.424   8.897   7.101  11.125
  16     -293.5344297 0.19849        -293.3359404 0.70160        -294.0375371   5.513   4.589   8.207   9.626
  18     -294.0375371 0.17128        -293.8662613  1.0238        -294.8900397   4.558   3.513   7.359  10.735
   9     -294.8900397  1.1734        -293.7166063  2.6339        -296.3505301   9.073   8.179   6.746  11.711
   1     -296.3505301  3.8326        -292.5178944 0.29487        -292.8127679   8.655   6.342  20.578   3.839

 Number of TS in the path       =     10
 Number of cycles               =     14

 Elapsed time=                                54.09
 OPTIM> # of energy calls=                         38 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             43985 time=          24.74 %= 45.7
 OPTIM> # of energy+gradient+Hessian calls=      1245 time=           1.59 %=  2.9
