
 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)@comp33.ch.
                 Created on  5/28/12 at 10:33:59 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=    -293.6315934     RMS force=    0.8710865399E-06
 OPTIM> Final energy  =    -294.0497097     RMS force=    0.9029946232E-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      21.53437836    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     5625.9    
 decide> The unconnected minima in the chain and their distances are:
     2       17.76     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=    30
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    137 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    162 steps, energy/image=    -279.1596329     RMS=1.840458619     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   24.36     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 245 RMS= 0.7871 Dev= 3.88% S= 24.55 time= 1.02
 Following    4 images are candidates for TS:    1    3    5    7  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):        124
 Converged to TS (number of iterations):         38
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 3 true transition state(s) time=  11.94

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     483 steps. Energy=    -293.6315934       time=       0.39
 Minus side of path:                     562 steps. Energy=    -292.3742806       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6315934  2.0291         -291.6024566 0.77182         -292.3742806  10.006   6.541   6.382  12.379
        Known (#1)                                              *NEW* (Placed in 3)
 checkperc> Increasing con cutoff atoms    68   75 from     0.19437E-01 to     0.20578E-01 ref=     5.6467    
 checkperc> Increasing con cutoff atoms    69   75 from     0.11524E-01 to     0.13835E-01 ref=     4.1285    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     510 steps. Energy=    -292.2161780       time=       0.46
 Minus side of path:                     629 steps. Energy=    -293.1602526       time=       0.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2161780 0.12919         -292.0869867  1.0733         -293.1602526   8.244   7.227   5.673  13.925
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     508 steps. Energy=    -295.8145579       time=       0.46
 Minus side of path:                     571 steps. Energy=    -294.0777335       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8145579  2.5050         -293.3095882 0.76815         -294.0777335  13.625   8.513   8.052   9.811
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms     5   10 from     0.34253E-01 to     0.34283E-01 ref=     3.7977    
 checkperc> Increasing con cutoff atoms     6   10 from     0.28880E-01 to     0.32229E-01 ref=     2.4562    
 checkperc> Increasing con cutoff atoms     7    8 from     0.14976E-01 to     0.15898E-01 ref=     2.2652    
 checkperc> Increasing con cutoff atoms     7   10 from     0.67002E-01 to     0.75303E-01 ref=     2.8327    
 checkperc> Increasing con cutoff atoms     8   10 from     0.57959E-02 to     0.66151E-02 ref=     1.4580    
 checkperc> Increasing con cutoff atoms     8   11 from     0.34855E-01 to     0.36991E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms    10   19 from     0.47964E-01 to     0.48269E-01 ref=     2.4299    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     3319.1    
 decide> The unconnected minima in the chain and their distances are:
     2        6.70     6     6       14.43     1 
 

 tryconnect> Interpolation for minima 2_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     93 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    118 steps, energy/image=    -287.8025168     RMS=1.015606997     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   8.532     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 4.3472 Dev= 1.80% S= 7.15 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.98

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     477 steps. Energy=    -295.2224686       time=       0.43
 Minus side of path:                     488 steps. Energy=    -294.0497097       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2224686  1.5937         -293.6287328 0.42098         -294.0497097   5.038   4.272  11.990   6.589
        *NEW* (Placed in 8)                                     Known (#2)
 checkperc> Increasing con cutoff atoms    46   48 from     0.24364E-01 to     0.24781E-01 ref=     2.4055    
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 6_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=    45
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    121 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    146 steps, energy/image=    -271.6260291     RMS=3.567528894     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      1     6 dist=   24.86     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 245 RMS= 0.7677 Dev= 6.09% S= 18.03 time= 1.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.15
 isnewts> transition state is the same as number        1 energy=     -291.6024566114
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     486 steps. Energy=    -293.6315934       time=       0.48
 Minus side of path:                     586 steps. Energy=    -292.3742806       time=       0.68

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6315934  2.0291         -291.6024566 0.77182         -292.3742806  10.007   6.541   6.379  12.384
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3790.4    
 decide> The unconnected minima in the chain and their distances are:
     8        7.32     6     7       15.01     1 
 

 tryconnect> Interpolation for minima 6_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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     36 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     61 steps, energy/image=    -291.2306428     RMS=.8981603026     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   8.440     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4320 Dev= 0.56% S= 7.78 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     457 steps. Energy=    -295.8145579       time=       0.44
 Minus side of path:                     496 steps. Energy=    -296.7609979       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8145579 0.65392E-01     -295.7491657  1.0118         -296.7609979   5.688   5.612   2.792  28.292
        Known (#6)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    72   75 from     0.12414E-01 to     0.12685E-01 ref=     3.6416    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    31
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    140 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    165 steps, energy/image=    -277.5886432     RMS=1.570002625     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   22.40     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 210 RMS= 0.4462 Dev= 3.39% S= 18.54 time= 0.76
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   1.26

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     518 steps. Energy=    -300.6433962       time=       0.52
 Minus side of path:                     510 steps. Energy=    -300.6433962       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.6433962  6.3883         -294.2551427  6.3883         -300.6433962   7.935   4.821  19.377   4.077
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     1980.7    
 decide> The unconnected minima in the chain and their distances are:
     8        3.67     9     7        8.28    11    10       11.07     1 
 

 tryconnect> Interpolation for minima 8_F and 9_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -290.4974205     RMS=1.132250879     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   4.991     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.4342 Dev= 1.70% S= 4.01 time= 0.08
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   5.43

 tryconnect> Interpolation for minima 7_U and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -288.8597068     RMS=1.371879053     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   8.994     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.1196 Dev= 1.59% S= 8.49 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.99
 isnewts> transition state is the same as number        3 energy=     -293.3095882158
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     514 steps. Energy=    -295.8145579       time=       0.45
 Minus side of path:                     582 steps. Energy=    -294.0777335       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8145579  2.5050         -293.3095882 0.76815         -294.0777335  13.624   8.508   8.081   9.776
        Known (#6)                                              Known (#7)
 Connection established between members of the U 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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -285.3550946     RMS=1.706002975     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      1    10 dist=   13.32     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 0.3727 Dev= 1.64% S= 11.84 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.27

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     509 steps. Energy=    -293.1260029       time=       0.47
 Minus side of path:                     463 steps. Energy=    -293.6315934       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1260029 0.49314         -292.6328617 0.99873         -293.6315934   5.608   4.640   3.806  20.758
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     1843.2    
 decide> The unconnected minima in the chain and their distances are:
     8        3.67     9     6        8.31    11    10       10.52    12 
 

 tryconnect> Interpolation for minima 8_F and 9_U using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -281.9904598     RMS=9.107394201     images=  15
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      8     9 dist=   12.89     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.4901922056E-01
 Double-ended search iterations= 805 RMS= 0.0034 Dev= 4.82% S= 8.08 time= 10.44
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     498 steps. Energy=    -295.2224686       time=       0.46
 Minus side of path:                     475 steps. Energy=    -296.7609979       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2224686  3.8513         -291.3712138  5.3898         -296.7609979   5.128   3.671   2.941  26.862
        Known (#8)                                              Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 6_F and 11_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     55 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -291.6168117     RMS=.5175145576     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   9.902     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4522 Dev= 1.03% S= 8.77 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     528 steps. Energy=    -300.9787249       time=       0.48
 Minus side of path:                     523 steps. Energy=    -295.8145579       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249  9.5559         -291.4228665  4.3917         -295.8145579   8.190   6.423   8.478   9.318
        *NEW* (Placed in 13)                                    Known (#6)
 Unconnected minimum 13 found its way to F set.

 tryconnect> Interpolation for minima 10_U and 12_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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    218 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    243 steps, energy/image=    -282.5475314     RMS=1.871534925     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   14.10     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 1.4678 Dev= 0.99% S= 11.50 time= 0.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        168
 DNEB run yielded 1 true transition state(s) time=   3.60

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     536 steps. Energy=    -292.2161780       time=       0.46
 Minus side of path:                     486 steps. Energy=    -295.1486898       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2161780 0.70355         -291.5126241  3.6361         -295.1486898   8.371   7.737   2.903  27.212
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     1550.2    
 decide> The unconnected minima in the chain and their distances are:
    13        4.72    11    11       11.18     5     5        3.46     3 
 

 tryconnect> Interpolation for minima 11_U and 13_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=    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=    -297.5323676     RMS=.5119341961     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     11    13 dist=   6.541     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1984 Dev= 0.42% S= 4.82 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     524 steps. Energy=    -300.9787249       time=       0.43
 Minus side of path:                     450 steps. Energy=    -300.6433962       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249 0.34062         -300.6381067 0.52894E-02     -300.6433962   4.882   4.722  11.274   7.007
        Known (#13)                                             Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 5_U 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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -285.9206792     RMS=1.088156825     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      5    11 dist=   12.84     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 2.0046 Dev= 1.35% S= 12.15 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=   1.88

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     478 steps. Energy=    -295.1486898       time=       0.38
 Minus side of path:                     531 steps. Energy=    -292.2161780       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.1486898  3.6361         -291.5126241 0.70355         -292.2161780   8.371   7.737   2.903  27.214
        *NEW* (Placed in 16)                                    Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S 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=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -285.7510035     RMS=6.844000974     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   11.54     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 105 RMS= 1.2920 Dev= 8.31% S= 3.65 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     456 steps. Energy=    -292.3742806       time=       0.35
 Minus side of path:                     499 steps. Energy=    -293.1602526       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3742806 0.18277         -292.1915058 0.96875         -293.1602526   3.851   3.464   7.609  10.383
        Known (#3)                                              Known (#5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1450.4    
 decide> The unconnected minima in the chain and their distances are:
    11       11.31    12 
 

 tryconnect> Interpolation for minima 11_F and 12_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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    108 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    133 steps, energy/image=    -286.1088974     RMS=1.028933179     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     11    12 dist=   14.78     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.6534 Dev= 1.77% S= 13.48 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     480 steps. Energy=    -293.6315934       time=       0.39
 Minus side of path:                     552 steps. Energy=    -292.3742806       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6315934  2.0291         -291.6024566 0.77182         -292.3742806  10.006   6.541   6.386  12.371
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     1425.6    
 decide> The unconnected minima in the chain and their distances are:
    11       11.07    17    18        4.00    12 
 

 tryconnect> Interpolation for minima 11_F and 17_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=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -281.8689911     RMS=1.944098153     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     11    17 dist=   14.39     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.2046 Dev= 1.80% S= 12.21 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.05

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     536 steps. Energy=    -300.9787249       time=       0.44
 Minus side of path:                     470 steps. Energy=    -297.7838886       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249  5.1338         -295.8448827  1.9390         -297.7838886   9.902   8.792   4.494  17.578
        Known (#13)                                             *NEW* (Placed in 19)
 checkperc> Increasing con cutoff atoms     3    5 from     0.67850E-02 to     0.70231E-02 ref=     1.4511    
 Unconnected minimum 19 found its way to F set.

 tryconnect> Interpolation for minima 12_S and 18_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     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -288.9149777     RMS=.4048787116     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     12    18 dist=   5.170     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2127 Dev= 0.83% S= 4.12 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     460 steps. Energy=    -292.3742806       time=       0.40
 Minus side of path:                     494 steps. Energy=    -293.1602526       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3742806 0.18277         -292.1915058 0.96875         -293.1602526   3.851   3.464   7.609  10.382
        Known (#18)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     350.90    
 decide> The unconnected minima in the chain and their distances are:
    19        7.05     3 
 

 tryconnect> Interpolation for minima 3_S and 19_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -287.5054697     RMS=1.721153644     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      3    19 dist=   8.980     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.4434 Dev= 0.65% S= 7.39 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number       15 energy=     -292.1915057522
 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:                     488 steps. Energy=    -292.3742806       time=       0.43
 Minus side of path:                     507 steps. Energy=    -293.1602526       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3742806 0.18277         -292.1915058 0.96875         -293.1602526   3.851   3.464   7.585  10.416
        Known (#3)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     487.77    
 decide> The unconnected minima in the chain and their distances are:
    19        7.86     5 
 

 tryconnect> Interpolation for minima 5_S and 19_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     35 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     60 steps, energy/image=    -287.4770194     RMS=.6291497859     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima      5    19 dist=   8.759     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8253 Dev= 0.70% S= 8.31 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   1.07

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     479 steps. Energy=    -293.1602526       time=       0.39
 Minus side of path:                     479 steps. Energy=    -293.1260029       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1602526 0.49656E-01     -293.1105971 0.15406E-01     -293.1260029   1.916   1.849  18.586   4.251
        Known (#5)                                              *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     405.18    
 decide> The unconnected minima in the chain and their distances are:
    19        7.39    21 
 

 tryconnect> Interpolation for minima 19_F and 21_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -269.1043826     RMS=14.07996133     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     19    21 dist=   14.68     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.4265 Dev= 2.21% S= 7.93 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     559 steps. Energy=    -293.1602526       time=       0.46
 Minus side of path:                     492 steps. Energy=    -297.7838886       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1602526  2.9494         -290.2108485  7.5730         -297.7838886   9.301   7.865   4.729  16.705
        Known (#5)                                              Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -293.6315934  2.0291        -291.6024566 0.77182        -292.3742806  10.006   6.541   6.382  12.379
  15     -292.3742806 0.18277        -292.1915058 0.96875        -293.1602526   3.851   3.464   7.609  10.383
  21     -293.1602526  2.9494        -290.2108485  7.5730        -297.7838886   9.301   7.865   4.729  16.705
  17     -297.7838886  1.9390        -295.8448827  5.1338        -300.9787249   9.902   8.792   4.494  17.578
  11     -300.9787249  9.5559        -291.4228665  4.3917        -295.8145579   8.190   6.423   8.478   9.318
   6     -295.8145579 0.65392E-01    -295.7491657  1.0118        -296.7609979   5.688   5.612   2.792  28.292
  10     -296.7609979  5.3898        -291.3712138  3.8513        -295.2224686   5.128   3.671   2.941  26.862
   4     -295.2224686  1.5937        -293.6287328 0.42098        -294.0497097   5.038   4.272  11.990   6.589

 Number of TS in the path       =      8
 Number of cycles               =     11

 Elapsed time=                                78.63
 OPTIM> # of energy calls=                         40 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             66565 time=          35.97 %= 45.8
 OPTIM> # of energy+gradient+Hessian calls=      1557 time=           2.24 %=  2.8
