
 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)@comp29.ch.
                 Created on  5/28/12 at 10:33:52 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=    -295.3236135     RMS force=    0.9622499028E-06
 OPTIM> Final energy  =    -297.3452022     RMS force=    0.9791259490E-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      10.90697218    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1239.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.73     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=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -285.9899358     RMS=1.099993576     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   13.49     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.8314 Dev= 1.63% S= 12.24 time= 0.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     484 steps. Energy=    -295.3236135       time=       0.48
 Minus side of path:                     503 steps. Energy=    -293.2787756       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3236135  2.5036         -292.8200444 0.45873         -293.2787756   5.330   3.957  15.741   5.019
        Known (#1)                                              *NEW* (Placed in 3)
 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=     833.94    
 decide> The unconnected minima in the chain and their distances are:
     2        9.40     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     47 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     72 steps, energy/image=    -289.8393454     RMS=1.624963678     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   12.39     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 1.0427 Dev= 1.61% S= 10.38 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     490 steps. Energy=    -295.5361204       time=       0.41
 Minus side of path:                     483 steps. Energy=    -293.2787756       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5361204  3.4173         -292.1188664  1.1599         -293.2787756   8.151   7.877   3.734  21.159
        *NEW* (Placed in 4)                                     Known (#3)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1100.4    
 decide> The unconnected minima in the chain and their distances are:
     2       10.31     4 
 

 tryconnect> Interpolation for minima 2_F and 4_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     52 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     77 steps, energy/image=    -288.0810389     RMS=.8873857150     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   13.58     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 140 RMS= 0.3473 Dev= 1.07% S= 11.46 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=   2.12

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     467 steps. Energy=    -294.0720256       time=       0.41
 Minus side of path:                     458 steps. Energy=    -295.5361204       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0720256  1.0004         -293.0716498  2.4645         -295.5361204  11.155  10.408   4.856  16.269
        *NEW* (Placed in 5)                                     Known (#4)
 checkperc> Increasing con cutoff atoms    33   35 from     0.45273E-01 to     0.46744E-01 ref=     2.5752    
 checkperc> Increasing con cutoff atoms    34   36 from     0.23880E-01 to     0.26949E-01 ref=     2.4088    
 checkperc> Increasing con cutoff atoms    34   37 from     0.53572E-01 to     0.58456E-01 ref=     2.4775    
 checkperc> Increasing con cutoff atoms    36   37 from     0.24757E-01 to     0.25951E-01 ref=     2.1965    
 checkperc> Increasing con cutoff atoms    38   39 from     0.12137E-01 to     0.12256E-01 ref=     1.7301    
 checkperc> Increasing con cutoff atoms    52   55 from     0.18921E-01 to     0.20869E-01 ref=     2.0049    
 checkperc> Increasing con cutoff atoms    54   57 from     0.66251E-01 to     0.77117E-01 ref=     2.4571    
 checkperc> Increasing con cutoff atoms    69   71 from     0.60420E-02 to     0.70966E-02 ref=     2.3924    
 checkperc> Increasing con cutoff atoms    70   73 from     0.57597E-02 to     0.61102E-02 ref=     2.7639    
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     282.08    
 decide> The unconnected minima in the chain and their distances are:
     2        6.55     5 
 

 tryconnect> Interpolation for minima 2_F and 5_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=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     89 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    114 steps, energy/image=    -290.1148913     RMS=1.374055562     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   8.665     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.6288 Dev= 1.91% S= 7.19 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        151
 DNEB run yielded 1 true transition state(s) time=   3.18

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     363 steps. Energy=    -297.5449560       time=       0.32
 Minus side of path:                     412 steps. Energy=    -299.1940032       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5449560 0.67262         -296.8723316  2.3217         -299.1940032   8.358   7.850  13.182   5.993
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 checkperc> Increasing con cutoff atoms    69   74 from     0.81842E-02 to     0.84780E-02 ref=     2.7494    
 checkperc> Increasing con cutoff atoms    69   75 from     0.11524E-01 to     0.11985E-01 ref=     4.1285    
 checkperc> Increasing con cutoff atoms    70   71 from     0.29349E-02 to     0.29451E-02 ref=     1.3801    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     228.11    
 decide> The unconnected minima in the chain and their distances are:
     2        3.80     7     7        5.57     5 
 

 tryconnect> Interpolation for minima 2_F and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     31 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     56 steps, energy/image=    -294.2670768     RMS=.2034318849     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   4.502     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.1405 Dev= 0.25% S= 3.96 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        104
 DNEB run yielded 1 true transition state(s) time=   2.12

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     448 steps. Energy=    -298.9027764       time=       0.39
 Minus side of path:                     507 steps. Energy=    -297.3452022       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9027764  2.7359         -296.1668834  1.1783         -297.3452022   8.707   6.719   6.020  13.123
        *NEW* (Placed in 8)                                     Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 5_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=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -288.9738971     RMS=.9064999728     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   6.892     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5764 Dev= 1.21% S= 6.10 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     406 steps. Energy=    -294.0720256       time=       0.34
 Minus side of path:                     412 steps. Energy=    -294.4938847       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0720256 0.69089         -293.3811352  1.1127         -294.4938847   4.275   4.125  12.716   6.213
        Known (#5)                                              *NEW* (Placed in 9)
 checkperc> Increasing con cutoff atoms    33   35 from     0.46744E-01 to     0.47625E-01 ref=     2.5752    
 checkperc> Increasing con cutoff atoms    34   35 from     0.53795E-02 to     0.55504E-02 ref=     1.5247    
 checkperc> Increasing con cutoff atoms    34   36 from     0.26949E-01 to     0.28105E-01 ref=     2.4088    
 checkperc> Increasing con cutoff atoms    34   37 from     0.58456E-01 to     0.61698E-01 ref=     2.4775    
 checkperc> Increasing con cutoff atoms    35   38 from     0.27426E-01 to     0.27427E-01 ref=     2.0061    
 checkperc> Increasing con cutoff atoms    36   37 from     0.25951E-01 to     0.27611E-01 ref=     2.1965    
 checkperc> Increasing con cutoff atoms    38   39 from     0.12256E-01 to     0.12982E-01 ref=     1.7301    
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     409.37    
 decide> The unconnected minima in the chain and their distances are:
     8        7.42     4 
 

 tryconnect> Interpolation for minima 4_S 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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     34 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     59 steps, energy/image=    -289.7669698     RMS=1.678596596     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   10.03     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.6624 Dev= 1.24% S= 8.36 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number        5 energy=     -296.1668834116
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     450 steps. Energy=    -298.9027764       time=       0.37
 Minus side of path:                     529 steps. Energy=    -297.3452022       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.9027764  2.7359         -296.1668834  1.1783         -297.3452022   8.707   6.718   6.040  13.080
        Known (#8)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     456.23    
 decide> The unconnected minima in the chain and their distances are:
     2        3.80     7     7        5.57     5 
 

 tryconnect> Interpolation for minima 2_F and 7_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=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     24 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -294.2845902     RMS=1.174190191     images=  15
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   4.909     Attempts, images and iterations=     1    11   385
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 385 RMS= 0.0207 Dev= 1.41% S= 4.50 time= 2.62
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     357 steps. Energy=    -297.3452022       time=       0.28
 Minus side of path:                     416 steps. Energy=    -297.6325185       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3452022 0.41857E-02     -297.3410165 0.29150         -297.6325185   2.320   2.299   7.701  10.259
        Known (#2)                                              *NEW* (Placed in 10)
 checkperc> Increasing con cutoff atoms    68   75 from     0.19437E-01 to     0.19790E-01 ref=     5.6467    
 Unconnected minimum 10 found its way to F set.

 tryconnect> Interpolation for minima 5_S and 7_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=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -287.8759201     RMS=2.151531746     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   22.08     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.1618 Dev= 5.51% S= 25.86 time= 11.55
 Following    4 images are candidates for TS:    5   14   16   19  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         19
 DNEB run yielded 4 true transition state(s) time=   2.14

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     459 steps. Energy=    -294.0720256       time=       0.40
 Minus side of path:                     449 steps. Energy=    -293.5093240       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0720256  3.8149         -290.2571249  3.2522         -293.5093240   9.503   7.704  13.682   5.774
        Known (#5)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     435 steps. Energy=    -291.3236564       time=       0.37
 Minus side of path:                     448 steps. Energy=    -293.5093240       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3236564 0.48586         -290.8377952  2.6715         -293.5093240   7.128   6.633  11.653   6.780
        *NEW* (Placed in 12)                                    Known (#11)
 checkperc> Increasing con cutoff atoms    33   35 from     0.47625E-01 to     0.48565E-01 ref=     2.5752    
 checkperc> Increasing con cutoff atoms    59   61 from     0.14701E-01 to     0.16639E-01 ref=     3.0750    
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     439 steps. Energy=    -291.1307245       time=       0.35
 Minus side of path:                     432 steps. Energy=    -291.3236564       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1307245  2.0462         -289.0845636  2.2391         -291.3236564   7.723   7.262   5.314  14.868
        *NEW* (Placed in 13)                                    Known (#12)
 checkperc> Increasing con cutoff atoms    57   62 from     0.27453E-01 to     0.31770E-01 ref=     3.3591    
 Unconnected minimum 13 found its way to S set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     487 steps. Energy=    -291.1307245       time=       0.40
 Minus side of path:                     497 steps. Energy=    -299.1940032       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1307245  5.7101         -285.4206727  13.773         -299.1940032  11.745   9.688   7.651  10.325
        Known (#13)                                             Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     32.219    
 decide> The unconnected minima in the chain and their distances are:
    10        3.18     7 
 

 tryconnect> Interpolation for minima 7_S and 10_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    77
 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=    -295.7012606     RMS=.4281681906     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      7    10 dist=   3.714     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1582 Dev= 1.35% S= 3.46 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.41

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     391 steps. Energy=    -297.6325185       time=       0.31
 Minus side of path:                     409 steps. Energy=    -299.1940032       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.6325185 0.19362         -297.4389022  1.7551         -299.1940032   3.487   3.179  29.537   2.675
        Known (#10)                                             Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -295.3236135  2.5036        -292.8200444 0.45873        -293.2787756   5.330   3.957  15.741   5.019
   2     -293.2787756  1.1599        -292.1188664  3.4173        -295.5361204   8.151   7.877   3.734  21.159
   3     -295.5361204  2.4645        -293.0716498  1.0004        -294.0720256  11.155  10.408   4.856  16.269
   9     -294.0720256  3.8149        -290.2571249  3.2522        -293.5093240   9.503   7.704  13.682   5.774
  10     -293.5093240  2.6715        -290.8377952 0.48586        -291.3236564   7.128   6.633  11.653   6.780
  11     -291.3236564  2.2391        -289.0845636  2.0462        -291.1307245   7.723   7.262   5.314  14.868
  12     -291.1307245  5.7101        -285.4206727  13.773        -299.1940032  11.745   9.688   7.651  10.325
  13     -299.1940032  1.7551        -297.4389022 0.19362        -297.6325185   3.487   3.179  29.537   2.675
   8     -297.6325185 0.29150        -297.3410165 0.41857E-02    -297.3452022   2.320   2.299   7.701  10.259

 Number of TS in the path       =      9
 Number of cycles               =      8

 Elapsed time=                                42.22
 OPTIM> # of energy calls=                         20 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             45162 time=          26.45 %= 62.6
 OPTIM> # of energy+gradient+Hessian calls=       560 time=           0.79 %=  1.9
