
 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)@comp35.ch.
                 Created on  5/28/12 at 10:27:34 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=    -288.6106968     RMS force=    0.8524236804E-06
 OPTIM> Final energy  =    -291.3189291     RMS force=    0.9233815372E-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      22.47451252    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     10279.    
 decide> The unconnected minima in the chain and their distances are:
     2       21.72     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=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    230 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    255 steps, energy/image=    -270.9000284     RMS=2.655768521     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   25.51     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.3083 Dev= 1.59% S= 25.90 time= 0.90
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         38
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=   1.94

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     521 steps. Energy=    -288.5382693       time=       0.40
 Minus side of path:                     666 steps. Energy=    -290.6358241       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5382693 0.31379         -288.2244795  2.4113         -290.6358241  16.303  10.042   3.760  21.011
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    32   42 from     0.72884E-01 to     0.73772E-01 ref=     2.4253    
 checkperc> Increasing con cutoff atoms    32   43 from     0.13062     to     0.15424     ref=     2.5024    
 checkperc> Increasing con cutoff atoms    41   44 from     0.99983E-01 to     0.10243     ref=     2.8193    
 checkperc> Increasing con cutoff atoms    45   52 from     0.60967E-01 to     0.67868E-01 ref=     2.5114    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     668 steps. Energy=    -289.7369687       time=       0.57
 Minus side of path:                     664 steps. Energy=    -295.2767835       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7369687  3.9440         -285.7929439  9.4838         -295.2767835  18.080   9.794   5.977  13.218
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      3 missing connections, weight=     6728.4    
 decide> The unconnected minima in the chain and their distances are:
     2        8.55     5     5       17.88     3     3        7.14     1 
 

 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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     86 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    111 steps, energy/image=    -282.9732451     RMS=1.015055441     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   13.28     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.7912 Dev= 0.87% S= 10.96 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.21

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     522 steps. Energy=    -292.8230375       time=       0.41
 Minus side of path:                     586 steps. Energy=    -291.0459053       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8230375  6.0298         -286.7932355  4.2527         -291.0459053  11.688   6.682  14.671   5.385
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    44   54 from     0.63853E-01 to     0.64748E-01 ref=     2.4541    
 checkperc> Increasing con cutoff atoms    44   55 from     0.11797     to     0.12168     ref=     2.5668    
 checkperc> Increasing con cutoff atoms    53   54 from     0.19368E-01 to     0.19918E-01 ref=     2.2410    
 checkperc> Increasing con cutoff atoms    40   44 from     0.36606E-01 to     0.36635E-01 ref=     2.4697    
 checkperc> Increasing con cutoff atoms    44   54 from     0.64748E-01 to     0.65495E-01 ref=     2.4541    
 checkperc> Increasing con cutoff atoms    44   55 from     0.12168     to     0.12245     ref=     2.5668    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U 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=    27
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -280.4128708     RMS=1.215009806     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   20.09     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 0.1191 Dev= 1.06% S= 18.42 time= 0.65
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.54
 isnewts> transition state is the same as number        1 energy=     -288.2244794827
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     538 steps. Energy=    -288.5382693       time=       0.42
 Minus side of path:                     674 steps. Energy=    -290.6358241       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5382693 0.31379         -288.2244795  2.4113         -290.6358241  16.302  10.042   3.786  20.866
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -285.2242550     RMS=.2483871479     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   7.883     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.2184 Dev= 1.52% S= 7.40 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     532 steps. Energy=    -288.6106968       time=       0.42
 Minus side of path:                     534 steps. Energy=    -288.5382693       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6106968 0.42296         -288.1877330 0.35054         -288.5382693   7.569   7.143  12.888   6.130
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     7515.3    
 decide> The unconnected minima in the chain and their distances are:
     2        5.12     7     8        7.65     5     5       19.05     1 
 

 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=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -284.8725911     RMS=9.911492619     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   12.94     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 0.8907 Dev= 2.55% S= 5.39 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     512 steps. Energy=    -291.3189291       time=       0.39
 Minus side of path:                     487 steps. Energy=    -292.8230375       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3189291  2.0474         -289.2715418  3.5515         -292.8230375   5.507   5.122  15.658   5.045
        Known (#2)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 5_U and 8_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -283.1077583     RMS=3.270957116     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      5     8 dist=   11.81     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.5994 Dev= 0.73% S= 9.71 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     533 steps. Energy=    -291.0459053       time=       0.41
 Minus side of path:                     534 steps. Energy=    -289.7369687       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0459053  5.5623         -285.4836111  4.2534         -289.7369687  10.169   7.666   8.637   9.147
        Known (#8)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 5_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=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -235.9053447     RMS=28.26479015     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   23.97     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 245 RMS= 0.1052 Dev= 0.85% S= 20.03 time= 0.91
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.77
 isnewts> transition state is the same as number        1 energy=     -288.2244794827
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     9343.7    
 decide> The unconnected minima in the chain and their distances are:
     2       21.04     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    20
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    170 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    195 steps, energy/image=     2244.872435     RMS=119.8568281     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   26.87     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 280 RMS= 0.3510 Dev= 4.28% S= 26.52 time= 1.18
 Following    2 images are candidates for TS:    3    6  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.52

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     531 steps. Energy=    -290.6358241       time=       0.42
 Minus side of path:                     519 steps. Energy=    -291.6978854       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6358241  3.8423         -286.7935132  4.9044         -291.6978854   6.148   5.783   8.155   9.687
        Known (#4)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    32   41 from     0.30512E-01 to     0.31424E-01 ref=     2.4147    
 checkperc> Increasing con cutoff atoms    32   42 from     0.73772E-01 to     0.80724E-01 ref=     2.4253    
 checkperc> Increasing con cutoff atoms    32   43 from     0.15424     to     0.16036     ref=     2.5024    
 checkperc> Increasing con cutoff atoms    41   44 from     0.10243     to     0.10433     ref=     2.8193    
 checkperc> Increasing con cutoff atoms    44   52 from     0.82396E-02 to     0.86496E-02 ref=     1.5275    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     9892.9    
 decide> The unconnected minima in the chain and their distances are:
     5       21.44     9 
 

 tryconnect> Interpolation for minima 5_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    25
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     76 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    101 steps, energy/image=    -217.4296834     RMS=32.55760321     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      5     9 dist=   29.96     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 280 RMS= 0.5145 Dev= 2.12% S= 24.59 time= 1.18
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   1.04
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     519 steps. Energy=    -290.6358241       time=       0.40
 Minus side of path:                     528 steps. Energy=    -291.6978854       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6358241  3.8423         -286.7935132  4.9044         -291.6978854   6.151   5.786   8.187   9.649
        Known (#4)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     10684.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.00     9 
 

 tryconnect> Interpolation for minima 2_F and 9_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    155 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    180 steps, energy/image=    -274.1429768     RMS=1.479899763     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      2     9 dist=   31.77     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 315 RMS= 0.7760 Dev= 2.60% S= 25.32 time= 1.50
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.85

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     552 steps. Energy=    -290.4085861       time=       0.44
 Minus side of path:                     529 steps. Energy=    -291.4803329       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861  2.8292         -287.5793931  3.9009         -291.4803329  11.499   7.984   6.678  11.830
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms    47   48 from     0.43114E-02 to     0.45903E-02 ref=     1.2311    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     5704.2    
 decide> The unconnected minima in the chain and their distances are:
     2        7.96    10    10       17.30     3 
 

 tryconnect> Interpolation for minima 2_F and 10_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     58 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     83 steps, energy/image=    -282.8315726     RMS=.9299092139     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      2    10 dist=   13.83     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.2930 Dev= 1.51% S= 9.70 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     544 steps. Energy=    -290.4085861       time=       0.43
 Minus side of path:                     602 steps. Energy=    -292.8230375       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861  2.9467         -287.4618970  5.3611         -292.8230375  16.509  11.421   6.833  11.562
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 10_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=    19
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -280.4719084     RMS=1.057634226     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      3    10 dist=   18.33     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.1457 Dev= 2.24% S= 18.51 time= 0.46
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         41
 DNEB run yielded 2 true transition state(s) time=   1.99
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      1 same as TS      8

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     503 steps. Energy=    -290.4085861       time=       0.39
 Minus side of path:                     560 steps. Energy=    -291.3189291       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861 0.14724E-01     -290.3938626 0.92507         -291.3189291   7.538   6.612   3.777  20.916
        Known (#10)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     5629.3    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    14    10       17.65     1 
 

 checkpair> Energies of the minima in the pair     2   14 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F 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=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    243 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    268 steps, energy/image=    -147.2535453     RMS=42.65076617     images=   2
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      2    14 dist=   14.83     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.7700 Dev= 1.12% S= 7.92 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     511 steps. Energy=    -292.8230375       time=       0.40
 Minus side of path:                     521 steps. Energy=    -291.3189291       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8230375  5.6577         -287.1653015  4.1536         -291.3189291   9.785   6.871  10.403   7.594
        Known (#13)                                             Known (#2)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 10_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=    23
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=    -174.3507254     RMS=50.87841939     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   23.43     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.2028 Dev= 0.73% S= 19.47 time= 0.92
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   1.92
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       12 energy=     -290.3938626024
 tryconnect> Try the path again for ts      2 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:                     504 steps. Energy=    -290.4085861       time=       0.39
 Minus side of path:                     574 steps. Energy=    -291.3189291       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861 0.14724E-01     -290.3938626 0.92507         -291.3189291   7.537   6.611   3.773  20.937
        Known (#10)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     5697.9    
 decide> The unconnected minima in the chain and their distances are:
    12       17.84     3 
 

 tryconnect> Interpolation for minima 3_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=    20
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=     565.7191281     RMS=57.24043516     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   26.07     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 245 RMS= 0.3385 Dev= 3.90% S= 22.69 time= 0.91
 Following    3 images are candidates for TS:    1    3    6  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         38
 DNEB run yielded 3 true transition state(s) time=   2.61
 isnewts> transition state is the same as number        1 energy=     -288.2244794827
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      2 same as TS      8
 isnewts> transition state is the same as number       11 energy=     -287.4618969751
 tryconnect> Try the path again for ts      3 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:                     549 steps. Energy=    -290.4085861       time=       0.43
 Minus side of path:                     608 steps. Energy=    -292.8230375       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861  2.9467         -287.4618970  5.3611         -292.8230375  16.509  11.419   6.849  11.534
        Known (#12)                                             Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     5734.0    
 decide> The unconnected minima in the chain and their distances are:
    12        4.80    10    10       17.76     9 
 

 checkpair> Energies of the minima in the pair    10   12 are the same - checking distance ...

 tryconnect> Interpolation for minima 10_U 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=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    200 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    225 steps, energy/image=    -279.5495915     RMS=3.373974712     images=   2
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   13.73     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 140 RMS= 1.0586 Dev= 0.92% S= 7.69 time= 0.29
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     552 steps. Energy=    -292.8230375       time=       0.44
 Minus side of path:                     533 steps. Energy=    -291.4803329       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8230375  4.5498         -288.2731910  3.2071         -291.4803329  14.884  12.981   4.667  16.926
        Known (#13)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> Interpolation for minima 9_S and 10_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=    25
 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=    -175.2076762     RMS=56.86267158     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      9    10 dist=   23.26     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 210 RMS= 0.7994 Dev= 0.39% S= 19.03 time= 0.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number       12 energy=     -290.3938626024
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     6021.4    
 decide> The unconnected minima in the chain and their distances are:
    12       18.17     1 
 

 tryconnect> Interpolation for minima 1_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=    25
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    198 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    223 steps, energy/image=    -270.7647357     RMS=1.937139101     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      1    12 dist=   22.92     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 1.2766 Dev= 2.29% S= 21.96 time= 0.67
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     610 steps. Energy=    -289.7369687       time=       0.49
 Minus side of path:                     579 steps. Energy=    -291.3189291       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7369687  4.2140         -285.5229978  5.7959         -291.3189291  13.825   7.149  12.149   6.503
        Known (#5)                                              Known (#14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     6089.9    
 decide> The unconnected minima in the chain and their distances are:
    12       18.24     9 
 

 tryconnect> Interpolation for minima 9_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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    46
 intlbfgs> switch on true potential at step    971 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    996 steps, energy/image=    -125.3790230     RMS=46.08630819     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      9    12 dist=   27.76     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 280 RMS= 0.6210 Dev= 1.95% S= 22.77 time= 1.18
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     550 steps. Energy=    -290.4085861       time=       0.46
 Minus side of path:                     558 steps. Energy=    -291.4803329       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4085861  2.8292         -287.5793931  3.9009         -291.4803329  11.499   7.982   6.695  11.799
        Known (#12)                                             Known (#15)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     7034.9    
 decide> The unconnected minima in the chain and their distances are:
    15       19.14     9 
 

 tryconnect> Interpolation for minima 9_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    21
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     99 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    124 steps, energy/image=    -276.9767552     RMS=2.179803502     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      9    15 dist=   23.70     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 245 RMS= 0.2129 Dev= 1.18% S= 21.60 time= 0.92
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.38
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     7445.2    
 decide> The unconnected minima in the chain and their distances are:
    15       19.51     1 
 

 tryconnect> Interpolation for minima 1_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    15
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    114 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    139 steps, energy/image=    -136.2426352     RMS=32.45652243     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      1    15 dist=   28.36     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1881 Dev= 1.93% S= 23.38 time= 1.21
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         63
 DNEB run yielded 2 true transition state(s) time=   2.40
 isnewts> transition state is the same as number        1 energy=     -288.2244794827
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      2 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     7616.7    
 decide> The unconnected minima in the chain and their distances are:
    15       19.66     3 
 

 tryconnect> Interpolation for minima 3_S and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     94 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    119 steps, energy/image=    -279.3029970     RMS=2.365649774     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      3    15 dist=   21.45     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.4548 Dev= 2.98% S= 22.06 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.33
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 15 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     7617.8    
 decide> The unconnected minima in the chain and their distances are:
    11       19.65     9 
 

 tryconnect> Interpolation for minima 9_S and 11_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=    22
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    123 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    148 steps, energy/image=    -265.2689703     RMS=3.200543206     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      9    11 dist=   25.10     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.2175 Dev= 1.18% S= 25.98 time= 0.94
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.97
 isnewts> transition state is the same as number       10 energy=     -287.5793931025
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     542 steps. Energy=    -291.4803329       time=       0.43
 Minus side of path:                     551 steps. Energy=    -290.4085861       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4803329  3.9009         -287.5793931  2.8292         -290.4085861  11.498   7.984   6.687  11.814
        Known (#11)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     8068.9    
 decide> The unconnected minima in the chain and their distances are:
    11       20.03     1 
 

 tryconnect> Interpolation for minima 1_S and 11_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=    15
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    124 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    149 steps, energy/image=    -265.0237123     RMS=3.293092973     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   26.05     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.2532 Dev= 3.03% S= 24.97 time= 0.92
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=   1.96
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       10 energy=     -287.5793931026
 tryconnect> Will not repeat search for TS      2 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     8252.2    
 decide> The unconnected minima in the chain and their distances are:
    11       20.18     3 
 

 tryconnect> Interpolation for minima 3_S and 11_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=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    135 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    160 steps, energy/image=    -44.03901952     RMS=53.69240441     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      3    11 dist=   30.54     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 315 RMS= 0.1745 Dev= 4.46% S= 26.94 time= 1.51
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   1.82
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       10 energy=     -287.5793931026
 tryconnect> Will not repeat search for TS      2 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     9019.5    
 decide> The unconnected minima in the chain and their distances are:
    14       20.80     3 
 

 tryconnect> Interpolation for minima 3_S and 14_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    19
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     68 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     93 steps, energy/image=    -245.0339459     RMS=17.11669856     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      3    14 dist=   25.29     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3474 Dev= 1.49% S= 23.13 time= 0.91
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         66
 DNEB run yielded 2 true transition state(s) time=   2.31
 isnewts> transition state is the same as number        1 energy=     -288.2244794827
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      2 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 15 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     9423.3    
 decide> The unconnected minima in the chain and their distances are:
    10       21.10     4 
 

 tryconnect> Interpolation for minima 4_S and 10_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=    19
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     72 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     97 steps, energy/image=    -216.0879693     RMS=25.22995143     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   26.46     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1612 Dev= 1.67% S= 23.59 time= 0.93
 Following    3 images are candidates for TS:    2    4    7  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         30
 DNEB run yielded 3 true transition state(s) time=   2.38
 isnewts> transition state is the same as number        8 energy=     -286.7935132459
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       12 energy=     -290.3938626024
 tryconnect> Will not repeat search for TS      3 same as TS     12

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     501 steps. Energy=    -291.6978854       time=       0.41
 Minus side of path:                     523 steps. Energy=    -291.7603400       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6978854 0.20638         -291.4915059 0.26883         -291.7603400   5.869   5.231   6.879  11.484
        Known (#9)                                              *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    30   40 from     0.77574E-01 to     0.80426E-01 ref=     2.4568    
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     2808.8    
 decide> The unconnected minima in the chain and their distances are:
    10       14.10    16 
 

 tryconnect> Interpolation for minima 10_F and 16_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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -248.3123994     RMS=23.13116141     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     10    16 dist=   19.99     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 175 RMS= 0.1874 Dev= 0.61% S= 14.51 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   1.17
 isnewts> transition state is the same as number       12 energy=     -290.3938626024
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3225.0    
 decide> The unconnected minima in the chain and their distances are:
    12       14.76    16 
 

 tryconnect> Interpolation for minima 12_F and 16_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=    34
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -276.7776460     RMS=1.636198465     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     12    16 dist=   19.24     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 175 RMS= 0.3073 Dev= 1.13% S= 16.39 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.97
 isnewts> transition state is the same as number       10 energy=     -287.5793931026
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     4137.4    
 decide> The unconnected minima in the chain and their distances are:
    15       16.04    16 
 

 tryconnect> Interpolation for minima 15_F and 16_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=    27
 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=    -282.9925832     RMS=.9614633505     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     15    16 dist=   18.45     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2195 Dev= 1.61% S= 17.46 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   6.25

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     600 steps. Energy=    -289.0453172       time=       0.67
 Minus side of path:                     748 steps. Energy=    -291.4803329       time=       0.77

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0453172  2.2129         -286.8324331  4.6479         -291.4803329  34.194  31.976   1.791  44.106
        *NEW* (Placed in 17)                                    Known (#15)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     4663.5    
 decide> The unconnected minima in the chain and their distances are:
    11       16.69    16 
 

 tryconnect> Interpolation for minima 11_F and 16_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=    26
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    109 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    134 steps, energy/image=    -220.0687917     RMS=18.75273381     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     11    16 dist=   23.51     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.2202 Dev= 1.16% S= 19.90 time= 0.98
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   1.10
 isnewts> transition state is the same as number       10 energy=     -287.5793931025
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 17 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     5509.3    
 decide> The unconnected minima in the chain and their distances are:
     5       17.64    16 
 

 tryconnect> Interpolation for minima 5_F and 16_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=    34
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    137 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    162 steps, energy/image=    -271.3051958     RMS=3.740592794     images=   4
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima      5    16 dist=   27.16     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 280 RMS= 0.4965 Dev= 1.23% S= 19.65 time= 1.24
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.17
 isnewts> transition state is the same as number       17 energy=     -285.5229978317
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     619 steps. Energy=    -289.7369687       time=       0.51
 Minus side of path:                     584 steps. Energy=    -291.3189291       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7369687  4.2140         -285.5229978  5.7959         -291.3189291  13.865   7.210  11.654   6.779
        Known (#5)                                              Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 17 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     5617.6    
 decide> The unconnected minima in the chain and their distances are:
    10       14.10    16 
 

 tryconnect> Interpolation for minima 10_F and 16_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=    32
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=    15 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -278.8916872     RMS=7.552094063     images=  15
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     10    16 dist=   23.21     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 805 RMS= 0.0426 Dev= 5.31% S= 16.51 time= 9.78
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.52
 isnewts> transition state is the same as number       12 energy=     -290.3938626024
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 17 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     6134.8    
 decide> The unconnected minima in the chain and their distances are:
    14       18.29    16 
 

 tryconnect> Interpolation for minima 14_F and 16_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=    29
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     51 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     76 steps, energy/image=    -221.9632624     RMS=28.63181639     images=   3
 intlbfgs> First  minimum number     14
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     14    16 dist=   25.82     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 245 RMS= 0.0421 Dev= 0.13% S= 19.03 time= 0.90
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     497 steps. Energy=    -291.3189291       time=       0.38
 Minus side of path:                     538 steps. Energy=    -291.7603400       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3189291 0.26394         -291.0549916 0.70535         -291.7603400  18.926  18.309   2.414  32.722
        Known (#14)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -288.6106968 0.42296        -288.1877330 0.35054        -288.5382693   7.569   7.143  12.888   6.130
   1     -288.5382693 0.31379        -288.2244795  2.4113        -290.6358241  16.303  10.042   3.760  21.011
   8     -290.6358241  3.8423        -286.7935132  4.9044        -291.6978854   6.148   5.783   8.155   9.687
  20     -291.6978854 0.20638        -291.4915059 0.26883        -291.7603400   5.869   5.231   6.879  11.484
  23     -291.7603400 0.70535        -291.0549916 0.26394        -291.3189291  18.926  18.309   2.414  32.722
  17     -291.3189291  5.7959        -285.5229978  4.2140        -289.7369687  13.825   7.149  12.149   6.503
   7     -289.7369687  4.2534        -285.4836111  5.5623        -291.0459053  10.169   7.666   8.637   9.147
   3     -291.0459053  4.2527        -286.7932355  6.0298        -292.8230375  11.688   6.682  14.671   5.385
   6     -292.8230375  3.5515        -289.2715418  2.0474        -291.3189291   5.507   5.122  15.658   5.045

 Number of TS in the path       =      9
 Number of cycles               =     27

 Elapsed time=                               118.93
 OPTIM> # of energy calls=                         68 time=           0.04 %=  0.0
 OPTIM> # of energy+gradient calls=            125704 time=          62.90 %= 52.9
 OPTIM> # of energy+gradient+Hessian calls=      2293 time=           2.51 %=  2.1
