
 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)@comp34.ch.
                 Created on  5/28/12 at 10:29: 8 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=    -298.6350161     RMS force=    0.8890155246E-06
 OPTIM> Final energy  =    -292.1470415     RMS force=    0.9814931725E-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      11.19342406    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1023.9    
 decide> The unconnected minima in the chain and their distances are:
     2       10.07     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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -293.4291694     RMS=1.097558697     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   13.18     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 7.0903 Dev= 0.90% S= 11.30 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     504 steps. Energy=    -294.1889726       time=       0.41
 Minus side of path:                     518 steps. Energy=    -298.6350161       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1889726  5.1677         -289.0212871  9.6137         -298.6350161   8.051   6.397   7.887  10.017
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     592.98    
 decide> The unconnected minima in the chain and their distances are:
     2        8.39     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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     95 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    120 steps, energy/image=    -284.0632958     RMS=1.098442124     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   11.41     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2973 Dev= 1.23% S= 10.64 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     457 steps. Energy=    -291.3653107       time=       0.38
 Minus side of path:                     487 steps. Energy=    -290.4680837       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3653107  1.1914         -290.1738973 0.29419         -290.4680837   4.037   3.885  19.511   4.049
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     978.07    
 decide> The unconnected minima in the chain and their distances are:
     2        8.61     5     4        6.95     3 
 

 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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -284.4312225     RMS=.8643498828     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   10.32     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.3473 Dev= 0.81% S= 9.19 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     503 steps. Energy=    -288.2404463       time=       0.41
 Minus side of path:                     457 steps. Energy=    -288.5450172       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2404463 0.22624         -288.0142061 0.53081         -288.5450172   2.674   2.335   7.473  10.571
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -287.8761555     RMS=.5369907613     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      3     4 dist=   7.797     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.4274 Dev= 1.02% S= 7.07 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     529 steps. Energy=    -294.5749157       time=       0.47
 Minus side of path:                     522 steps. Energy=    -294.1889726       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5749157  4.4761         -290.0987977  4.0902         -294.1889726  15.020  14.431   5.763  13.707
        *NEW* (Placed in 8)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    22   23 from     0.47234E-02 to     0.50396E-02 ref=     1.5249    
 checkperc> Increasing con cutoff atoms    22   24 from     0.20957E-01 to     0.22698E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms    22   25 from     0.45585E-01 to     0.53107E-01 ref=     2.4756    
 checkperc> Increasing con cutoff atoms    22   26 from     0.90557E-01 to     0.10188     ref=     2.6150    
 checkperc> Increasing con cutoff atoms    22   27 from     0.24068E-01 to     0.28727E-01 ref=     3.3548    
 checkperc> Increasing con cutoff atoms    24   25 from     0.28557E-01 to     0.31693E-01 ref=     2.2035    
 checkperc> Increasing con cutoff atoms    24   26 from     0.18507E-01 to     0.19450E-01 ref=     3.0854    
 checkperc> Increasing con cutoff atoms    24   27 from     0.67770E-01 to     0.74501E-01 ref=     2.3855    
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     980.20    
 decide> The unconnected minima in the chain and their distances are:
     2        7.31     7     7        4.84     5     5        7.79     3 
 

 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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     27 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     52 steps, energy/image=    -284.4228465     RMS=.8899908902     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   13.42     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.2295 Dev= 1.36% S= 7.73 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     499 steps. Energy=    -288.5450172       time=       0.46
 Minus side of path:                     521 steps. Energy=    -288.2404463       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5450172  1.1375         -287.4075117 0.83293         -288.2404463   3.146   2.634   9.771   8.085
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     40 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     65 steps, energy/image=    -285.7889761     RMS=1.159677375     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   6.378     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4389 Dev= 1.26% S= 5.28 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number        5 energy=     -287.4075116646
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     498 steps. Energy=    -288.5450172       time=       0.42
 Minus side of path:                     515 steps. Energy=    -288.2404463       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5450172  1.1375         -287.4075117 0.83293         -288.2404463   3.146   2.634   9.767   8.088
        Known (#7)                                              Known (#6)
 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=    67
 intlbfgs> Freezing     64 atoms
 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=    -274.9348733     RMS=16.63314433     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      3     5 dist=   14.81     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1912 Dev= 1.01% S= 8.06 time= 0.32
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.34

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     568 steps. Energy=    -293.1489527       time=       0.47
 Minus side of path:                     487 steps. Energy=    -291.3653107       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1489527  1.9913         -291.1577023 0.20761         -291.3653107  10.804   9.182   3.845  20.546
        *NEW* (Placed in 9)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1186.0    
 decide> The unconnected minima in the chain and their distances are:
     2        8.39     3 
 

 tryconnect> Interpolation for minima 2_F and 3_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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     78 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    103 steps, energy/image=    -286.5028617     RMS=2.379449483     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   13.07     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 805 RMS= 0.0548 Dev= 5.40% S= 23.59 time= 10.27
 Following    4 images are candidates for TS:    4   10   16   21  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         14
 DNEB run yielded 4 true transition state(s) time=   1.92

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     523 steps. Energy=    -288.2404463       time=       0.42
 Minus side of path:                     503 steps. Energy=    -292.1470415       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2404463 0.81264         -287.4278078  4.7192         -292.1470415   8.182   7.810   7.936   9.955
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     522 steps. Energy=    -290.4680837       time=       0.43
 Minus side of path:                     531 steps. Energy=    -288.2404463       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4680837  2.5257         -287.9423499 0.29810         -288.2404463   6.250   5.003  14.431   5.474
        Known (#5)                                              Known (#6)
 Unconnected minimum 5 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     485 steps. Energy=    -290.4680837       time=       0.38
 Minus side of path:                     502 steps. Energy=    -292.8866391       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4680837 0.68492         -289.7831621  3.1035         -292.8866391   7.890   7.763   3.846  20.542
        Known (#5)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms     5    7 from     0.29254E-01 to     0.29685E-01 ref=     2.3923    
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     471 steps. Energy=    -293.3194735       time=       0.37
 Minus side of path:                     496 steps. Energy=    -294.1889726       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3194735 0.28004         -293.0394339  1.1495         -294.1889726   3.914   3.770  19.934   3.963
        *NEW* (Placed in 11)                                    Known (#3)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     229.58    
 decide> The unconnected minima in the chain and their distances are:
    10        6.12    11 
 

 tryconnect> Interpolation for minima 10_F and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    72
 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=    -289.4020499     RMS=.4597767258     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima     10    11 dist=   13.61     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.0927 Dev= 0.58% S= 6.17 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     493 steps. Energy=    -293.3194735       time=       0.39
 Minus side of path:                     475 steps. Energy=    -292.8866391       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3194735 0.87058         -292.4488902 0.43775         -292.8866391   6.196   6.117   3.460  22.832
        Known (#11)                                             Known (#10)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -298.6350161  9.6137        -289.0212871  5.1677        -294.1889726   8.051   6.397   7.887  10.017
  11     -294.1889726  1.1495        -293.0394339 0.28004        -293.3194735   3.914   3.770  19.934   3.963
  12     -293.3194735 0.87058        -292.4488902 0.43775        -292.8866391   6.196   6.117   3.460  22.832
  10     -292.8866391  3.1035        -289.7831621 0.68492        -290.4680837   7.890   7.763   3.846  20.542
   9     -290.4680837  2.5257        -287.9423499 0.29810        -288.2404463   6.250   5.003  14.431   5.474
   8     -288.2404463 0.81264        -287.4278078  4.7192        -292.1470415   8.182   7.810   7.936   9.955

 Number of TS in the path       =      6
 Number of cycles               =      6

 Elapsed time=                                32.81
 OPTIM> # of energy calls=                         18 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             40812 time=          21.28 %= 64.9
 OPTIM> # of energy+gradient+Hessian calls=       295 time=           0.35 %=  1.1
