
 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 10:37:44 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=    -291.6371306     RMS force=    0.9655167600E-06
 OPTIM> Final energy  =    -290.5582750     RMS force=    0.7923790745E-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      20.39441222    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     7623.5    
 decide> The unconnected minima in the chain and their distances are:
     2       19.66     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=    12
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    131 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    156 steps, energy/image=    -271.8393215     RMS=2.125241150     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   25.26     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 245 RMS= 0.7251 Dev= 1.50% S= 23.89 time= 0.98
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):        200
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=   5.93

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     526 steps. Energy=    -290.5780409       time=       0.45
 Minus side of path:                     634 steps. Energy=    -293.2482100       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5780409 0.58124         -289.9968012  3.2514         -293.2482100  14.191  13.583   2.196  35.977
        *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:                     532 steps. Energy=    -290.5582750       time=       0.46
 Minus side of path:                     558 steps. Energy=    -290.0717875       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  3.0705         -287.4877735  2.5840         -290.0717875  14.172   9.295   5.419  14.579
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3329.1    
 decide> The unconnected minima in the chain and their distances are:
     5       12.24     4     4       11.40     1 
 

 tryconnect> Interpolation for minima 4_U and 5_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=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     59 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     84 steps, energy/image=     309.5829866     RMS=35.43464794     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   20.62     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 210 RMS= 0.1805 Dev= 1.92% S= 14.89 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     608 steps. Energy=    -295.2805367       time=       0.54
 Minus side of path:                     510 steps. Energy=    -293.9340462       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.795  14.662   4.794  16.478
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    40
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     74 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     99 steps, energy/image=    -184.5015623     RMS=34.12018660     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   19.00     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.2140 Dev= 0.83% S= 12.57 time= 0.46
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   2.09

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     508 steps. Energy=    -293.9340462       time=       0.39
 Minus side of path:                     493 steps. Energy=    -293.2482100       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462 0.71904         -293.2150017 0.33208E-01     -293.2482100   5.850   5.715   7.112  11.108
        Known (#7)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1894.2    
 decide> The unconnected minima in the chain and their distances are:
     5       10.01     7     7        9.60     1 
 

 tryconnect> Interpolation for minima 5_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=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    118 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    143 steps, energy/image=     608.2895766     RMS=110.5927122     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   22.82     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 0.4401 Dev= 2.61% S= 11.78 time= 0.67
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.79
 isnewts> transition state is the same as number        3 energy=     -289.7527458974
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     528 steps. Energy=    -293.9340462       time=       0.41
 Minus side of path:                     612 steps. Energy=    -295.2805367       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  4.1813         -289.7527459  5.5278         -295.2805367  15.796  14.662   4.784  16.512
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     46 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     71 steps, energy/image=    -287.4833352     RMS=1.617331767     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      1     7 dist=   11.89     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.6173 Dev= 1.51% S= 10.36 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     507 steps. Energy=    -291.6371306       time=       0.40
 Minus side of path:                     531 steps. Energy=    -291.9949069       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6371306 0.11480         -291.5223275 0.47258         -291.9949069   6.220   5.865  11.415   6.921
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1571.0    
 decide> The unconnected minima in the chain and their distances are:
     5       10.41     6     7        7.59     8 
 

 tryconnect> Interpolation for minima 5_F and 6_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    60
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    72
 intlbfgs> Backtracking      2 steps, current active atoms=    72
 intlbfgs> switch on true potential at step   1092 fraction=    0.990000 images=     3 time=       0.2
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After   1117 steps, energy/image=     3216.393316     RMS=214.3204647     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   19.74     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 175 RMS= 1.8384 Dev= 1.06% S= 13.38 time= 0.48
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     494 steps. Energy=    -290.0717875       time=       0.38
 Minus side of path:                     512 steps. Energy=    -293.9362025       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0717875 0.18849E-01     -290.0529382  3.8833         -293.9362025   5.967   5.536   1.899  41.607
        Known (#5)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 7_U and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     33 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     58 steps, energy/image=    -288.3082897     RMS=.5486499036     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   9.139     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.6222 Dev= 1.79% S= 8.11 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        102
 DNEB run yielded 1 true transition state(s) time=   1.80

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     503 steps. Energy=    -293.0039594       time=       0.39
 Minus side of path:                     513 steps. Energy=    -291.9949069       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0039594  1.4438         -291.5601888 0.43472         -291.9949069  14.687  14.015   3.551  22.245
        *NEW* (Placed in 10)                                    Known (#8)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1208.2    
 decide> The unconnected minima in the chain and their distances are:
     9        7.93     7     4        8.91     8 
 

 tryconnect> Interpolation for minima 7_U 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=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     55 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     80 steps, energy/image=    -284.2676735     RMS=.8950444689     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   12.51     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.6444 Dev= 2.38% S= 8.80 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number        3 energy=     -289.7527458974
 tryconnect> Will not repeat search for TS      1 same as TS      3

 tryconnect> Interpolation for minima 4_U and 8_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -286.2558435     RMS=.9659050114     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      4     8 dist=   9.654     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0715 Dev= 1.03% S= 9.41 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     532 steps. Energy=    -291.9949069       time=       0.41
 Minus side of path:                     502 steps. Energy=    -291.4142731       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9949069 0.64674         -291.3481633 0.66110E-01     -291.4142731   6.106   5.938   6.840  11.550
        Known (#8)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1315.5    
 decide> The unconnected minima in the chain and their distances are:
     9        9.51     6     4        7.66    11 
 

 tryconnect> Interpolation for minima 6_U 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=    68
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    124 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    149 steps, energy/image=    -286.3114041     RMS=.6710174752     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   13.44     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 140 RMS= 0.2553 Dev= 0.86% S= 11.77 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     523 steps. Energy=    -293.9362025       time=       0.41
 Minus side of path:                     541 steps. Energy=    -295.2805367       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  2.6430         -291.2932303  3.9873         -295.2805367  12.176   9.557   9.185   8.601
        Known (#9)                                              Known (#6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> Interpolation for minima 4_F and 11_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -285.7582143     RMS=.6821263238     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      4    11 dist=   9.200     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7816 Dev= 1.50% S= 8.22 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.80
 isnewts> transition state is the same as number        9 energy=     -291.3481633023
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     519 steps. Energy=    -291.4142731       time=       0.40
 Minus side of path:                     511 steps. Energy=    -291.9949069       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4142731 0.66110E-01     -291.3481633 0.64674         -291.9949069   6.106   5.938   6.823  11.578
        Known (#11)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     877.31    
 decide> The unconnected minima in the chain and their distances are:
     7        7.59     8 
 

 tryconnect> Interpolation for minima 7_F and 8_S using 15 initial images  (interp attempt #2)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -287.4355886     RMS=2.206811428     images=  15
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      7     8 dist=   10.32     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      2.203594749    
 Double-ended search iterations= 805 RMS= 0.0674 Dev= 1.59% S= 11.39 time= 9.55
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     511 steps. Energy=    -293.9340462       time=       0.39
 Minus side of path:                     492 steps. Energy=    -293.9340462       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.2174         -288.7166404  5.2174         -293.9340462   8.754   4.819  19.463   4.059
        *NEW* (Placed in 12)                                    Known (#7)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     697.30    
 decide> The unconnected minima in the chain and their distances are:
    12        8.86     8 
 

 tryconnect> Interpolation for minima 8_S and 12_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     77 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    102 steps, energy/image=    -272.7930905     RMS=1.952827799     images=   3
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      8    12 dist=   16.33     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.8827 Dev= 0.86% S= 11.67 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     529 steps. Energy=    -293.9340462       time=       0.41
 Minus side of path:                     544 steps. Energy=    -291.9949069       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  4.3483         -289.5857748  2.4091         -291.9949069  11.527   8.899   8.186   9.651
        Known (#7)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     111.01    
 decide> The unconnected minima in the chain and their distances are:
    13        4.80     8 
 

 checkpair> Energies of the minima in the pair     8   13 are the same - checking distance ...

 tryconnect> Interpolation for minima 8_S and 13_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    196 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    221 steps, energy/image=    -285.2936946     RMS=1.016707991     images=   2
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      8    13 dist=   7.360     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0467 Dev= 2.32% S= 7.47 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     526 steps. Energy=    -293.9340462       time=       0.41
 Minus side of path:                     498 steps. Energy=    -293.9340462       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.2174         -288.7166404  5.2174         -293.9340462   8.754   4.819  19.466   4.058
        Known (#7)                                              Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     222.03    
 decide> The unconnected minima in the chain and their distances are:
    13        4.80     8 
 

 checkpair> Energies of the minima in the pair     8   13 are the same - checking distance ...

 tryconnect> Interpolation for minima 8_S and 13_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     75 fraction=    0.990000 images=    12 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    100 steps, energy/image=    -283.7688337     RMS=9.861898551     images=  11
 intlbfgs> First  minimum number      8
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      8    13 dist=   15.57     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 805 RMS= 0.0848 Dev= 4.82% S= 15.21 time= 9.54
 Following    2 images are candidates for TS:    7   14  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=   1.27
 isnewts> transition state is the same as number       12 energy=     -288.7166403956
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       13 energy=     -289.5857747642
 tryconnect> Try the path again for ts      2 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:                     514 steps. Energy=    -293.9340462       time=       0.39
 Minus side of path:                     531 steps. Energy=    -293.9340462       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.2174         -288.7166404  5.2174         -293.9340462   8.765   4.860  18.999   4.158
        Known (#12)                                             Known (#7)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     539 steps. Energy=    -291.9949069       time=       0.42
 Minus side of path:                     545 steps. Energy=    -293.9340462       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9949069  2.4091         -289.5857748  4.3483         -293.9340462  11.526   8.890   8.338   9.475
        Known (#13)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     436.09    
 decide> The unconnected minima in the chain and their distances are:
    13        7.57     1 
 

 tryconnect> Interpolation for minima 1_S and 13_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    70
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    105 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    130 steps, energy/image=    -285.8391846     RMS=1.015373619     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      1    13 dist=   10.84     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7324 Dev= 0.98% S= 10.04 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     622 steps. Energy=    -293.9340462       time=       0.51
 Minus side of path:                     534 steps. Energy=    -291.6371306       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.0995         -288.8345946  2.8025         -291.6371306  13.145  10.651   5.357  14.746
        Known (#12)                                             Known (#1)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  17     -291.6371306  2.8025        -288.8345946  5.0995        -293.9340462  13.145  10.651   5.357  14.746
  12     -293.9340462  5.2174        -288.7166404  5.2174        -293.9340462   8.754   4.819  19.463   4.059
   3     -293.9340462  4.1813        -289.7527459  5.5278        -295.2805367  15.795  14.662   4.794  16.478
  10     -295.2805367  3.9873        -291.2932303  2.6430        -293.9362025  12.176   9.557   9.185   8.601
   7     -293.9362025  3.8833        -290.0529382 0.18849E-01    -290.0717875   5.967   5.536   1.899  41.607
   2     -290.0717875  2.5840        -287.4877735  3.0705        -290.5582750  14.172   9.295   5.419  14.579

 Number of TS in the path       =      6
 Number of cycles               =     11

 Elapsed time=                                62.63
 OPTIM> # of energy calls=                         32 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             77427 time=          38.20 %= 61.0
 OPTIM> # of energy+gradient+Hessian calls=       929 time=           1.01 %=  1.6
