
 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 10:30: 9 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=    -292.0043164     RMS force=    0.9940524128E-06
 OPTIM> Final energy  =    -290.9119713     RMS force=    0.9919190538E-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      40.19745632    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     43016.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.00     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=    20
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    290 fraction=    0.990000 images=     6 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    315 steps, energy/image=    -215.4187212     RMS=1.837985072     images=   6
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   44.74     Attempts, images and iterations=     0    13   455
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 455 RMS= 0.5222 Dev= 4.07% S= 54.55 time= 3.40
 Following    3 images are candidates for TS:    4    9   13  
 Converged to TS (number of iterations):         76
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         29
 DNEB run yielded 3 true transition state(s) time=   3.74

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     518 steps. Energy=    -287.1421268       time=       0.45
 Minus side of path:                     535 steps. Energy=    -290.5381935       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.1421268 0.68812         -286.4540039  4.0842         -290.5381935   8.829   7.935   3.644  21.681
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     603 steps. Energy=    -293.9590557       time=       0.64
 Minus side of path:                     525 steps. Energy=    -290.9119713       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9590557  8.7043         -285.2547614  5.6572         -290.9119713  13.546  11.254   4.922  16.051
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    35   37 from     0.35199E-02 to     0.40941E-02 ref=     1.3268    
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     499 steps. Energy=    -290.9119713       time=       0.56
 Minus side of path:                     578 steps. Energy=    -290.0098907       time=       0.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9119713  4.6321         -286.2798550  3.7300         -290.0098907  10.954   6.874   6.067  13.021
        Known (#2)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     38034.    
 decide> The unconnected minima in the chain and their distances are:
     7       32.93     3     3       12.97     1 
 

 tryconnect> Interpolation for minima 3_U and 7_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=    12
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    267 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    292 steps, energy/image=    -246.2580797     RMS=3.011608748     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      3     7 dist=   40.10     Attempts, images and iterations=     0    12   420
 lbfgs> Final DNEB force constant     0.4855829818    
 Double-ended search iterations= 420 RMS= 0.2929 Dev= 4.73% S= 48.84 time= 3.01
 Following    3 images are candidates for TS:    1    6   10  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         66
 Converged to TS (number of iterations):         75
 DNEB run yielded 3 true transition state(s) time=   3.58

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     493 steps. Energy=    -285.6141250       time=       0.39
 Minus side of path:                     514 steps. Energy=    -287.1421268       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.6141250 0.12484         -285.4892889  1.6528         -287.1421268   8.353   7.318   4.337  18.215
        *NEW* (Placed in 8)                                     Known (#3)
 checkperc> Increasing con cutoff atoms    15   16 from     0.11749E-01 to     0.12062E-01 ref=     1.7298    
 checkperc> Increasing con cutoff atoms    63   65 from     0.60715E-02 to     0.60972E-02 ref=     1.3360    
 checkperc> Increasing con cutoff atoms    65   67 from     0.59946E-02 to     0.59990E-02 ref=     1.4608    
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     515 steps. Energy=    -286.1724805       time=       0.44
 Minus side of path:                     522 steps. Energy=    -290.5381935       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.1724805 0.51762         -285.6548635  4.8833         -290.5381935   5.879   4.882  24.205   3.264
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     546 steps. Energy=    -288.3304329       time=       0.46
 Minus side of path:                     777 steps. Energy=    -289.0183514       time=       0.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.3304329  2.7434         -285.5870139  3.4313         -289.0183514  37.030  32.706   2.456  32.162
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms    21   30 from     0.46013E-01 to     0.57257E-01 ref=     2.4810    
 checkperc> Increasing con cutoff atoms    21   32 from     0.45358E-01 to     0.48066E-01 ref=     3.8319    
 checkperc> Increasing con cutoff atoms    35   37 from     0.40941E-02 to     0.45876E-02 ref=     1.3268    
 checkperc> Increasing con cutoff atoms    12   16 from     0.18350E-01 to     0.19980E-01 ref=     1.9838    
 checkperc> Increasing con cutoff atoms    28   31 from     0.19410E-01 to     0.20292E-01 ref=     2.0046    
 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=    40
 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=    -241.7180663     RMS=20.51922512     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   20.22     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 210 RMS= 0.8723 Dev= 3.67% S= 14.11 time= 0.70
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     498 steps. Energy=    -290.5381935       time=       0.45
 Minus side of path:                     549 steps. Energy=    -292.6027764       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  1.8026         -288.7355695  3.8672         -292.6027764  13.393  12.727   2.323  34.007
        Known (#4)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 13 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     2759.8    
 decide> The unconnected minima in the chain and their distances are:
     7       10.54    11    12       10.08    10    10        4.80     4    13        7.65     1 
 

 tryconnect> Interpolation for minima 7_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=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     37 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     62 steps, energy/image=    -284.8497827     RMS=3.074834170     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      7    11 dist=   18.61     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 175 RMS= 0.1270 Dev= 0.43% S= 10.69 time= 0.51
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     524 steps. Energy=    -289.2566654       time=       0.47
 Minus side of path:                     498 steps. Energy=    -288.3304329       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2566654 0.98026         -288.2764080 0.54025E-01     -288.3304329   7.642   7.619   2.499  31.610
        *NEW* (Placed in 14)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 10_U and 12_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=    56
 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=    -261.1955212     RMS=20.47784287     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   17.82     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 175 RMS= 0.1466 Dev= 0.47% S= 10.27 time= 0.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     513 steps. Energy=    -289.0183514       time=       0.43
 Minus side of path:                     537 steps. Energy=    -290.6048816       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0183514  2.3261         -286.6922466  3.9126         -290.6048816  10.343   9.722   2.911  27.139
        Known (#12)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     4   10 are the same - checking distance ...

 tryconnect> Interpolation for minima 4_U 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=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    117 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    142 steps, energy/image=    -282.6581105     RMS=2.682038851     images=   2
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   7.672     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.6119 Dev= 1.32% S= 7.49 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     537 steps. Energy=    -290.5381935       time=       0.50
 Minus side of path:                     543 steps. Energy=    -289.7570772       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  4.1496         -286.3885517  3.3685         -289.7570772  12.168   8.769   5.874  13.449
        Known (#4)                                              *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 13_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    59
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     21 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     46 steps, energy/image=    -285.9553717     RMS=4.254159030     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      1    13 dist=   14.63     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.2035 Dev= 0.85% S= 7.71 time= 0.33
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     540 steps. Energy=    -292.6027764       time=       0.52
 Minus side of path:                     502 steps. Energy=    -292.0043164       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6027764  1.1621         -291.4406295 0.56369         -292.0043164   8.066   7.647   2.950  26.776
        Known (#13)                                             Known (#1)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     274.77    
 decide> The unconnected minima in the chain and their distances are:
     7        4.75    14    15        5.50     4 
 

 tryconnect> Interpolation for minima 7_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=    73
 intlbfgs> Freezing     64 atoms
 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=    -270.3738100     RMS=14.30027868     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      7    14 dist=   13.93     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 140 RMS= 0.1042 Dev= 0.42% S= 4.83 time= 0.35
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     524 steps. Energy=    -290.0098907       time=       0.57
 Minus side of path:                     459 steps. Energy=    -289.2566654       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0098907 0.75355         -289.2563360 0.32934E-03     -289.2566654   4.781   4.752   7.946   9.942
        Known (#7)                                              Known (#14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> Interpolation for minima 4_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=    73
 intlbfgs> Freezing     64 atoms
 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=    -283.7633490     RMS=.7560934857     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima      4    15 dist=   9.256     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.5045 Dev= 3.30% S= 7.94 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.55

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     534 steps. Energy=    -290.5381935       time=       0.49
 Minus side of path:                     572 steps. Energy=    -288.8362094       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  3.5693         -286.9689108  1.8673         -288.8362094  16.161  11.858   3.697  21.367
        Known (#4)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     240.84    
 decide> The unconnected minima in the chain and their distances are:
    15        2.69    10    10        4.80     4 
 

 tryconnect> Interpolation for minima 10_U and 15_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     20 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     45 steps, energy/image=    -287.6272174     RMS=.6651101394E-01 images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     15
 intlbfgs> DNEB for minima     10    15 dist=   3.502     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1342 Dev= 1.71% S= 2.84 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     495 steps. Energy=    -290.6048816       time=       0.41
 Minus side of path:                     505 steps. Energy=    -290.5381935       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6048816  1.0394         -289.5654598 0.97273         -290.5381935   2.858   2.691  27.945   2.827
        Known (#15)                                             Known (#10)
 Unconnected minimum 10 found its way to F set.

 checkpair> Energies of the minima in the pair     4   10 are the same - checking distance ...

 tryconnect> Interpolation for minima 4_S and 10_F using 15 initial images  (interp attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 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     91 fraction=    0.990000 images=    12 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    116 steps, energy/image=    -286.5637679     RMS=1.078542119     images=  11
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      4    10 dist=   7.491     Attempts, images and iterations=     1    17   595
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 595 RMS= 0.4343 Dev= 3.99% S= 13.23 time= 5.55
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number       10 energy=     -286.3885516628
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     536 steps. Energy=    -290.5381935       time=       0.53
 Minus side of path:                     712 steps. Energy=    -289.7570772       time=       0.94

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  4.1496         -286.3885517  3.3685         -289.7570772  20.457  15.842   1.927  40.986
        Known (#4)                                              Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     321.49    
 decide> The unconnected minima in the chain and their distances are:
     9        6.84     4 
 

 tryconnect> Interpolation for minima 4_S and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    136 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    161 steps, energy/image=    -280.5892875     RMS=1.171827261     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      4     9 dist=   10.47     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 105 RMS= 0.7085 Dev= 1.05% S= 10.21 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     559 steps. Energy=    -290.5381935       time=       0.52
 Minus side of path:                     547 steps. Energy=    -289.7570772       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  3.1637         -287.3744441  2.3826         -289.7570772  12.462   9.889   9.397   8.407
        Known (#10)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -292.0043164 0.56369        -291.4406295  1.1621        -292.6027764   8.066   7.647   2.950  26.776
   7     -292.6027764  3.8672        -288.7355695  1.8026        -290.5381935  13.393  12.727   2.323  34.007
  10     -290.5381935  4.1496        -286.3885517  3.3685        -289.7570772  12.168   8.769   5.874  13.449
  16     -289.7570772  2.3826        -287.3744441  3.1637        -290.5381935  12.462   9.889   9.397   8.407
  14     -290.5381935 0.97273        -289.5654598  1.0394        -290.6048816   2.858   2.691  27.945   2.827
   9     -290.6048816  3.9126        -286.6922466  2.3261        -289.0183514  10.343   9.722   2.911  27.139
   6     -289.0183514  3.4313        -285.5870139  2.7434        -288.3304329  37.030  32.706   2.456  32.162
   8     -288.3304329 0.54025E-01    -288.2764080 0.98026        -289.2566654   7.642   7.619   2.499  31.610
  12     -289.2566654 0.32934E-03    -289.2563360 0.75355        -290.0098907   4.781   4.752   7.946   9.942
   3     -290.0098907  3.7300        -286.2798550  4.6321        -290.9119713  10.954   6.874   6.067  13.021

 Number of TS in the path       =     10
 Number of cycles               =      6

 Elapsed time=                                51.39
 OPTIM> # of energy calls=                         24 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             53318 time=          28.50 %= 55.5
 OPTIM> # of energy+gradient+Hessian calls=       627 time=           0.84 %=  1.6
