
 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 10:27:17 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=    -297.5163877     RMS force=    0.9999373215E-06
 OPTIM> Final energy  =    -284.1966262     RMS force=    0.8114358453E-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      19.30778316    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4603.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.62     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=    28
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    118 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    143 steps, energy/image=    -96.74257680     RMS=41.26288223     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   28.45     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.1982 Dev= 5.06% S= 23.34 time= 1.36
 Following    2 images are candidates for TS:    6    8  
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):         64
 DNEB run yielded 2 true transition state(s) time=   2.72

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     563 steps. Energy=    -289.2028450       time=       0.49
 Minus side of path:                     465 steps. Energy=    -288.9754484       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2028450  2.7048         -286.4980137  2.4774         -288.9754484  14.315  11.968   3.670  21.527
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    56   63 from     0.80982E-02 to     0.97109E-02 ref=     1.5284    
 checkperc> Increasing con cutoff atoms    56   65 from     0.55758E-01 to     0.60839E-01 ref=     2.4367    
 checkperc> Increasing con cutoff atoms    56   67 from     0.45663E-01 to     0.53589E-01 ref=     3.8195    
 checkperc> Increasing con cutoff atoms    57   60 from     0.45433E-01 to     0.46334E-01 ref=     2.4856    
 checkperc> Increasing con cutoff atoms    57   61 from     0.88347E-01 to     0.89609E-01 ref=     2.6353    
 checkperc> Increasing con cutoff atoms    57   62 from     0.27453E-01 to     0.29287E-01 ref=     3.3591    
 checkperc> Increasing con cutoff atoms    63   64 from     0.36431E-02 to     0.44175E-02 ref=     1.2342    
 checkperc> Increasing con cutoff atoms    63   65 from     0.60715E-02 to     0.61207E-02 ref=     1.3360    
 checkperc> Increasing con cutoff atoms     1    4 from     0.56697E-01 to     0.57707E-01 ref=     1.7005    
 checkperc> Increasing con cutoff atoms     3    6 from     0.12347     to     0.12405     ref=     2.3811    
 checkperc> Increasing con cutoff atoms    52   55 from     0.18921E-01 to     0.20814E-01 ref=     2.0049    
 checkperc> Increasing con cutoff atoms    53   56 from     0.83662E-01 to     0.86891E-01 ref=     2.7889    
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     453 steps. Energy=    -289.7491199       time=       0.37
 Minus side of path:                     492 steps. Energy=    -288.2595323       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7491199  2.4106         -287.3384868 0.92105         -288.2595323   6.943   4.360  12.721   6.210
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    57   62 from     0.29287E-01 to     0.36694E-01 ref=     3.3591    
 checkperc> Increasing con cutoff atoms    22   24 from     0.20957E-01 to     0.22065E-01 ref=     2.4074    
 checkperc> Increasing con cutoff atoms    57   60 from     0.46334E-01 to     0.47551E-01 ref=     2.4856    
 checkperc> Increasing con cutoff atoms    57   61 from     0.89609E-01 to     0.95787E-01 ref=     2.6353    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2872.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.57     3     3       11.89     1 
 

 tryconnect> Interpolation for minima 2_F 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=    57
 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=    -279.4312489     RMS=.7333001284     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      2     3 dist=   11.57     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2582 Dev= 0.72% S= 11.19 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   1.52

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     464 steps. Energy=    -287.7072345       time=       0.38
 Minus side of path:                     542 steps. Energy=    -290.5464070       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7072345 0.44137         -287.2658603  3.2805         -290.5464070   8.650   8.148   4.352  18.152
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms    22   28 from     0.37491E-01 to     0.38720E-01 ref=     2.5182    
 checkperc> Increasing con cutoff atoms    32   41 from     0.28223E-01 to     0.30602E-01 ref=     2.4179    
 checkperc> Increasing con cutoff atoms    56   65 from     0.60839E-01 to     0.79797E-01 ref=     2.4367    
 checkperc> Increasing con cutoff atoms    56   66 from     0.12837     to     0.15850     ref=     2.5698    
 checkperc> Increasing con cutoff atoms    56   67 from     0.53589E-01 to     0.60178E-01 ref=     3.8195    
 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=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    129 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    154 steps, energy/image=    -287.9386231     RMS=.8015517802     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   16.14     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3414 Dev= 0.79% S= 15.41 time= 0.34
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         60
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.63

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     405 steps. Energy=    -296.8312323       time=       0.31
 Minus side of path:                     442 steps. Energy=    -297.5163877       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8312323 0.11966E-01     -296.8192667 0.69712         -297.5163877   2.829   2.762   6.675  11.835
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     580 steps. Energy=    -298.8298422       time=       0.51
 Minus side of path:                     440 steps. Energy=    -289.2028450       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.8298422  11.885         -286.9446514  2.2582         -289.2028450  10.548   8.753   7.704  10.254
        *NEW* (Placed in 10)                                    Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      4 missing connections, weight=     1847.3    
 decide> The unconnected minima in the chain and their distances are:
     2        7.94     8     7        3.69     6     5        5.73     4    10       10.33     9 
 

 tryconnect> Interpolation for minima 2_F and 8_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     24 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     49 steps, energy/image=    -251.8773475     RMS=20.30961681     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      2     8 dist=   14.81     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.2127 Dev= 0.86% S= 8.26 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     452 steps. Energy=    -284.1966262       time=       0.37
 Minus side of path:                     516 steps. Energy=    -290.6495483       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.1966262 0.93136         -283.2652648  7.3843         -290.6495483   7.879   7.420   2.600  30.389
        Known (#2)                                              *NEW* (Placed in 11)
 checkperc> Increasing con cutoff atoms     7    8 from     0.14976E-01 to     0.14987E-01 ref=     2.2652    
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 6_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=    77
 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=    -284.7225630     RMS=.5152711488     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      6     7 dist=   11.87     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.2741 Dev= 1.09% S= 3.79 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     463 steps. Energy=    -288.2595323       time=       0.38
 Minus side of path:                     441 steps. Energy=    -287.7072345       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2595323 0.93233         -287.3272022 0.38003         -287.7072345   4.245   3.693   6.239  12.663
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 4_U and 5_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -285.9213512     RMS=.2145733042     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   10.71     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.2206 Dev= 1.30% S= 6.10 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     450 steps. Energy=    -289.7491199       time=       0.37
 Minus side of path:                     411 steps. Energy=    -288.9754484       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7491199  1.1954         -288.5537342 0.42171         -288.9754484   6.143   5.737  10.837   7.290
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_S and 10_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    172 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    197 steps, energy/image=    -284.8213765     RMS=1.446407762     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      9    10 dist=   21.94     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 210 RMS= 2.6165 Dev= 1.06% S= 19.66 time= 0.76
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         82
 DNEB run yielded 2 true transition state(s) time=   2.07

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     493 steps. Energy=    -296.8312323       time=       0.41
 Minus side of path:                     508 steps. Energy=    -293.9784518       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8312323  3.5287         -293.3024909 0.67596         -293.9784518   8.679   8.098   4.955  15.944
        Known (#9)                                              *NEW* (Placed in 12)
 checkperc> Increasing con cutoff atoms     3    4 from     0.10773E-01 to     0.10839E-01 ref=     1.0453    
 checkperc> Increasing con cutoff atoms    69   74 from     0.81842E-02 to     0.85935E-02 ref=     2.7494    
 checkperc> Increasing con cutoff atoms    71   73 from     0.33729E-02 to     0.34846E-02 ref=     2.3979    
 Unconnected minimum 12 found its way to S set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     490 steps. Energy=    -292.6860170       time=       0.46
 Minus side of path:                     469 steps. Energy=    -290.1064753       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6860170  2.9181         -289.7678898 0.33859         -290.1064753   5.595   5.335  11.952   6.610
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 checkperc> Increasing con cutoff atoms    59   61 from     0.14701E-01 to     0.19522E-01 ref=     3.0750    
 checkperc> Increasing con cutoff atoms    69   71 from     0.60420E-02 to     0.60615E-02 ref=     2.3924    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     527.74    
 decide> The unconnected minima in the chain and their distances are:
    11        2.50     8    10        7.99    12 
 

 tryconnect> Interpolation for minima 8_U and 11_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    78
 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=    -287.5341832     RMS=.2081209627     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      8    11 dist=   3.901     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0343 Dev= 0.05% S= 2.51 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=   0.35

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     422 steps. Energy=    -290.5464070       time=       0.34
 Minus side of path:                     443 steps. Energy=    -290.6495483       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5464070 0.80635E-01     -290.4657715 0.18378         -290.6495483   2.514   2.505   6.034  13.093
        Known (#8)                                              Known (#11)
 Unconnected minimum 8 found its way to F set.

 tryconnect> Interpolation for minima 10_F and 12_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     53 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     78 steps, energy/image=    -255.6415402     RMS=19.82327539     images=   3
 intlbfgs> First  minimum number     10
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     10    12 dist=   17.34     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 175 RMS= 0.3264 Dev= 1.40% S= 10.56 time= 0.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.03

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     510 steps. Energy=    -293.9784518       time=       0.42
 Minus side of path:                     454 steps. Energy=    -294.4576822       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9784518  2.3980         -291.5804917  2.8772         -294.4576822  12.305  11.193   8.373   9.435
        Known (#12)                                             *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    57   60 from     0.47551E-01 to     0.64183E-01 ref=     2.4856    
 checkperc> Increasing con cutoff atoms    57   61 from     0.95787E-01 to     0.11902     ref=     2.6353    
 checkperc> Increasing con cutoff atoms    59   60 from     0.22538E-01 to     0.24561E-01 ref=     2.1936    
 checkperc> Increasing con cutoff atoms    59   62 from     0.54227E-01 to     0.54628E-01 ref=     2.3631    
 checkperc> Increasing con cutoff atoms    60   61 from     0.39993E-02 to     0.44450E-02 ref=    0.98192    
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     806.13    
 decide> The unconnected minima in the chain and their distances are:
     3        9.30    12 
 

 tryconnect> Interpolation for minima 3_F and 12_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    57
 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=    -267.5330024     RMS=17.81256971     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      3    12 dist=   15.92     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 4.7768 Dev= 4.24% S= 10.32 time= 0.33
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     444 steps. Energy=    -289.2028450       time=       0.36
 Minus side of path:                     435 steps. Energy=    -292.6794656       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2028450  2.2205         -286.9823011  5.6972         -292.6794656   6.005   5.423   5.938  13.305
        Known (#3)                                              *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    10   21 from     0.36731E-01 to     0.38549E-01 ref=     3.8149    
 checkperc> Increasing con cutoff atoms    17   19 from     0.48948E-02 to     0.51956E-02 ref=     1.3370    
 checkperc> Increasing con cutoff atoms    19   21 from     0.78092E-02 to     0.88985E-02 ref=     1.4570    
 checkperc> Increasing con cutoff atoms    26   27 from     0.10725E-01 to     0.11192E-01 ref=     1.7257    
 checkperc> Increasing con cutoff atoms    58   60 from     0.20700E-02 to     0.31094E-02 ref=     1.3264    
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     283.22    
 decide> The unconnected minima in the chain and their distances are:
    16        6.56    12 
 

 tryconnect> Interpolation for minima 12_S and 16_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     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -287.7160540     RMS=3.893296543     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     12    16 dist=   14.05     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.1096 Dev= 1.66% S= 6.71 time= 0.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     466 steps. Energy=    -293.8031851       time=       0.38
 Minus side of path:                     402 steps. Energy=    -292.6794656       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8031851  1.2716         -292.5315764 0.14789         -292.6794656   6.454   6.242   5.957  13.262
        *NEW* (Placed in 17)                                    Known (#16)
 checkperc> Increasing con cutoff atoms     2    4 from     0.33359E-01 to     0.33453E-01 ref=     1.7090    
 checkperc> Increasing con cutoff atoms    69   71 from     0.60615E-02 to     0.64071E-02 ref=     2.3924    
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     98.852    
 decide> The unconnected minima in the chain and their distances are:
    17        4.62    12 
 

 tryconnect> Interpolation for minima 12_S and 17_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=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     19 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     44 steps, energy/image=    -285.0620543     RMS=11.33208575     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     12    17 dist=   12.58     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 105 RMS= 1.0995 Dev= 1.09% S= 4.63 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     444 steps. Energy=    -293.8031851       time=       0.35
 Minus side of path:                     482 steps. Energy=    -293.9784518       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8031851 0.21549         -293.5876901 0.39076         -293.9784518   4.845   4.619   5.958  13.260
        Known (#17)                                             Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -297.5163877 0.69712        -296.8192667 0.11966E-01    -296.8312323   2.829   2.762   6.675  11.835
   9     -296.8312323  3.5287        -293.3024909 0.67596        -293.9784518   8.679   8.098   4.955  15.944
  15     -293.9784518 0.39076        -293.5876901 0.21549        -293.8031851   4.845   4.619   5.958  13.260
  14     -293.8031851  1.2716        -292.5315764 0.14789        -292.6794656   6.454   6.242   5.957  13.262
  13     -292.6794656  5.6972        -286.9823011  2.2205        -289.2028450   6.005   5.423   5.938  13.305
   1     -289.2028450  2.7048        -286.4980137  2.4774        -288.9754484  14.315  11.968   3.670  21.527
   8     -288.9754484 0.42171        -288.5537342  1.1954        -289.7491199   6.143   5.737  10.837   7.290
   2     -289.7491199  2.4106        -287.3384868 0.92105        -288.2595323   6.943   4.360  12.721   6.210
   7     -288.2595323 0.93233        -287.3272022 0.38003        -287.7072345   4.245   3.693   6.239  12.663
   3     -287.7072345 0.44137        -287.2658603  3.2805        -290.5464070   8.650   8.148   4.352  18.152
  11     -290.5464070 0.80635E-01    -290.4657715 0.18378        -290.6495483   2.514   2.505   6.034  13.093
   6     -290.6495483  7.3843        -283.2652648 0.93136        -284.1966262   7.879   7.420   2.600  30.389

 Number of TS in the path       =     12
 Number of cycles               =      7

 Elapsed time=                                33.31
 OPTIM> # of energy calls=                         24 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             30919 time=          17.59 %= 52.8
 OPTIM> # of energy+gradient+Hessian calls=       564 time=           0.62 %=  1.9
