
 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)@comp31.ch.
                 Created on  5/28/12 at 10:30:13 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=    -294.5470669     RMS force=    0.8363359227E-06
 OPTIM> Final energy  =    -296.8912080     RMS force=    0.9536360059E-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      25.46296993    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     12099.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.93     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=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    173 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    198 steps, energy/image=    -94.58945760     RMS=66.02914254     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   32.80     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 315 RMS= 0.1967 Dev= 4.90% S= 32.59 time= 1.52
 Following    4 images are candidates for TS:    1    3    6    9  
 Converged to TS (number of iterations):         43
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):        114
 DNEB run yielded 4 true transition state(s) time=   6.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     517 steps. Energy=    -298.0373891       time=       0.46
 Minus side of path:                     481 steps. Energy=    -297.3730826       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0373891  3.3949         -294.6424905  2.7306         -297.3730826  11.384   9.159   6.163  12.817
        *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:                     533 steps. Energy=    -292.4977479       time=       0.50
 Minus side of path:                     585 steps. Energy=    -297.3730826       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4977479  2.2232         -290.2745236  7.0986         -297.3730826  22.704  17.581   2.155  36.656
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     800 steps. Energy=    -297.5068749       time=       0.88
 Minus side of path:                     660 steps. Energy=    -296.4211694       time=       0.67

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  10.250         -287.2569158  9.1643         -296.4211694  23.112  17.590   2.132  37.054
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     733 steps. Energy=    -298.0121045       time=       0.70
 Minus side of path:                     821 steps. Energy=    -291.3432714       time=       0.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0121045  10.274         -287.7377618  3.6055         -291.3432714  44.197  38.312   1.868  42.285
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     2362.7    
 decide> The unconnected minima in the chain and their distances are:
     2        8.19     7     7       10.27     5     3        8.97     1 
 

 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=    72
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    115 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    140 steps, energy/image=    -271.2258460     RMS=1.840337783     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      2     7 dist=   16.22     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.7332 Dev= 1.42% S= 11.02 time= 0.30
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         30
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.33

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     524 steps. Energy=    -296.4211694       time=       0.40
 Minus side of path:                     547 steps. Energy=    -296.8912080       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  2.3694         -294.0517830  2.8394         -296.8912080   7.606   6.865   5.622  14.053
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     530 steps. Energy=    -296.4211694       time=       0.41
 Minus side of path:                     544 steps. Energy=    -296.8912080       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  2.3694         -294.0517830  2.8394         -296.8912080   7.606   6.865   5.611  14.080
        Known (#7)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_U and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -284.8199841     RMS=1.050170609     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   13.15     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.846792891    
 Double-ended search iterations= 105 RMS= 0.4102 Dev= 2.51% S= 11.40 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.04

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     716 steps. Energy=    -292.6822256       time=       0.63
 Minus side of path:                     555 steps. Energy=    -296.4211694       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6822256  3.4911         -289.1911437  7.2300         -296.4211694  23.349  20.400   2.335  33.828
        *NEW* (Placed in 12)                                    Known (#7)
 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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     25 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     50 steps, energy/image=    -289.7955830     RMS=.7129863078     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   10.69     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 105 RMS= 0.2865 Dev= 0.43% S= 9.54 time= 0.18
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   5.81
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2903.0    
 decide> The unconnected minima in the chain and their distances are:
    10       11.32     5     3        8.97     1 
 

 tryconnect> Interpolation for minima 5_U 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=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     81 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    106 steps, energy/image=    -152.9888997     RMS=33.99227476     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     10
 intlbfgs> DNEB for minima      5    10 dist=   20.41     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 210 RMS= 0.8408 Dev= 1.12% S= 15.90 time= 0.66
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     556 steps. Energy=    -291.1856396       time=       0.46
 Minus side of path:                     757 steps. Energy=    -297.5068749       time=       0.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1856396  2.1100         -289.0756061  8.4313         -297.5068749  18.417  14.394   2.311  34.187
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S and 3_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=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     29 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     54 steps, energy/image=    -290.0401342     RMS=1.241552357     images=  15
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   11.40     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant     0.3130111196    
 Double-ended search iterations= 805 RMS= 0.0094 Dev= 4.63% S= 16.82 time= 10.48
 Following    3 images are candidates for TS:    2    9   13  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          8
 DNEB run yielded 3 true transition state(s) time=   1.42

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     456 steps. Energy=    -294.5470669       time=       0.41
 Minus side of path:                     516 steps. Energy=    -296.1693292       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.5470669 0.85005E-01     -294.4620623  1.7073         -296.1693292   5.048   4.732   6.574  12.018
        Known (#1)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     461 steps. Energy=    -296.1693292       time=       0.38
 Minus side of path:                     482 steps. Energy=    -296.2993246       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1693292 0.34131E-01     -296.1351986 0.16413         -296.2993246   3.723   3.609  21.174   3.731
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     526 steps. Energy=    -298.0373891       time=       0.45
 Minus side of path:                     454 steps. Energy=    -296.2993246       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0373891  1.7823         -296.2550994 0.44225E-01     -296.2993246   6.966   6.466   5.330  14.822
        Known (#3)                                              Known (#16)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 16 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1547.4    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79    11    11       11.27     5 
 

 checkpair> Energies of the minima in the pair     2   11 are the same - checking distance ...

 tryconnect> Interpolation for minima 2_F and 11_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    108 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    133 steps, energy/image=    -286.0829897     RMS=2.600220640     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      2    11 dist=   10.79     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 105 RMS= 0.5498 Dev= 1.72% S= 7.56 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     538 steps. Energy=    -296.4211694       time=       0.42
 Minus side of path:                     526 steps. Energy=    -296.8912080       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.4211694  2.5544         -293.8667956  3.0244         -296.8912080  10.692   8.216   9.712   8.134
        Known (#10)                                             Known (#11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> Interpolation for minima 5_S 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=    56
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -282.6872587     RMS=.6745664220     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      5    11 dist=   14.79     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.3468 Dev= 1.30% S= 12.23 time= 0.30
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   1.47
 isnewts> transition state is the same as number        8 energy=     -289.0756060822
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     553 steps. Energy=    -291.1856396       time=       0.56
 Minus side of path:                     753 steps. Energy=    -297.5068749       time=       0.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1856396  2.1100         -289.0756061  8.4313         -297.5068749  18.417  14.392   2.303  34.304
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     1529.3    
 decide> The unconnected minima in the chain and their distances are:
     6        4.79    14    13       11.22     5 
 

 checkpair> Energies of the minima in the pair     6   14 are the same - checking distance ...

 tryconnect> Interpolation for minima 6_F and 14_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    145 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    170 steps, energy/image=    -200.8427820     RMS=24.62532101     images=   2
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      6    14 dist=   13.83     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 140 RMS= 0.3845 Dev= 0.96% S= 8.11 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     528 steps. Energy=    -296.8042814       time=       0.43
 Minus side of path:                     539 steps. Energy=    -295.3640676       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8042814  3.6417         -293.1625917  2.2015         -295.3640676   8.637   7.471   6.377  12.389
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S and 13_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    49
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     44 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     69 steps, energy/image=    -285.4417341     RMS=.9228112418     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      5    13 dist=   13.66     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 1.5588 Dev= 0.99% S= 12.20 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.95
 isnewts> transition state is the same as number        8 energy=     -289.0756060821
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1814.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.18     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=    55
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     87 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    112 steps, energy/image=    -278.7810412     RMS=1.511068122     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      2     5 dist=   16.43     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.4295 Dev= 0.60% S= 15.03 time= 0.29
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   1.50
 isnewts> transition state is the same as number        8 energy=     -289.0756060821
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     2174.9    
 decide> The unconnected minima in the chain and their distances are:
     7       10.27     5 
 

 tryconnect> Interpolation for minima 5_S and 7_F 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=    62
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     83 fraction=    0.990000 images=    15 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    108 steps, energy/image=    -282.5471839     RMS=.8468944662     images=  15
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   19.87     Attempts, images and iterations=     3    23   805
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 805 RMS= 1.0814 Dev= 4.89% S= 15.37 time= 9.73
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         29
 DNEB run yielded 2 true transition state(s) time=   1.61
 isnewts> transition state is the same as number        7 energy=     -289.1911437205
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     540 steps. Energy=    -286.8654417       time=       0.47
 Minus side of path:                     601 steps. Energy=    -292.3488456       time=       0.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8654417  2.4832         -284.3822704  7.9666         -292.3488456   6.845   5.901   2.928  26.978
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     709 steps. Energy=    -292.6822256       time=       0.62
 Minus side of path:                     552 steps. Energy=    -296.4211694       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6822256  3.4911         -289.1911437  7.2300         -296.4211694  23.356  20.405   2.320  34.052
        Known (#12)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 20 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     947.91    
 decide> The unconnected minima in the chain and their distances are:
     7        9.67    20    20        3.42     5 
 

 tryconnect> Interpolation for minima 7_F and 20_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=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     48 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     73 steps, energy/image=    -285.9851716     RMS=.9647413425     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      7    20 dist=   11.69     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.5468 Dev= 2.95% S= 11.10 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     541 steps. Energy=    -292.3554352       time=       0.42
 Minus side of path:                     540 steps. Energy=    -290.3650447       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3554352  4.2116         -288.1438649  2.2212         -290.3650447   9.301   7.028   4.816  16.404
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 5_S and 20_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=    76
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -289.5347867     RMS=.6847543287E-01 images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima      5    20 dist=   4.240     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0957 Dev= 1.28% S= 3.47 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     501 steps. Energy=    -292.3488456       time=       0.39
 Minus side of path:                     516 steps. Energy=    -292.4977479       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3488456 0.13152E-01     -292.3356934 0.16205         -292.4977479   3.482   3.423  19.772   3.996
        Known (#20)                                             Known (#5)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     267.45    
 decide> The unconnected minima in the chain and their distances are:
     7        3.94    22    21        5.90    20 
 

 tryconnect> Interpolation for minima 7_F and 22_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     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -284.2291483     RMS=14.65706112     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima      7    22 dist=   12.16     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 2.6802 Dev= 5.39% S= 4.17 time= 0.16
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     532 steps. Energy=    -290.3650447       time=       0.43
 Minus side of path:                     561 steps. Energy=    -296.8912080       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.3650447 0.32623         -290.0388174  6.8524         -296.8912080  11.360   9.691   4.854  16.276
        Known (#22)                                             Known (#11)
 Unconnected minimum 22 found its way to F set.

 tryconnect> Interpolation for minima 20_S and 21_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     18 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     43 steps, energy/image=    -287.1937954     RMS=.5480100003     images=   3
 intlbfgs> First  minimum number     20
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     20    21 dist=   7.178     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4431 Dev= 0.19% S= 5.98 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     524 steps. Energy=    -292.3554352       time=       0.41
 Minus side of path:                     589 steps. Energy=    -292.3488456       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3554352  1.0495         -291.3059180  1.0429         -292.3488456   6.818   5.901   3.376  23.402
        Known (#21)                                             Known (#20)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -294.5470669 0.85005E-01    -294.4620623  1.7073        -296.1693292   5.048   4.732   6.574  12.018
  10     -296.1693292 0.34131E-01    -296.1351986 0.16413        -296.2993246   3.723   3.609  21.174   3.731
  11     -296.2993246 0.44225E-01    -296.2550994  1.7823        -298.0373891   6.966   6.466   5.330  14.822
   1     -298.0373891  3.3949        -294.6424905  2.7306        -297.3730826  11.384   9.159   6.163  12.817
   2     -297.3730826  7.0986        -290.2745236  2.2232        -292.4977479  22.704  17.581   2.155  36.656
  18     -292.4977479 0.16205        -292.3356934 0.13152E-01    -292.3488456   3.482   3.423  19.772   3.996
  20     -292.3488456  1.0429        -291.3059180  1.0495        -292.3554352   6.818   5.901   3.376  23.402
  17     -292.3554352  4.2116        -288.1438649  2.2212        -290.3650447   9.301   7.028   4.816  16.404
  19     -290.3650447 0.32623        -290.0388174  6.8524        -296.8912080  11.360   9.691   4.854  16.276
  12     -296.8912080  3.0244        -293.8667956  2.5544        -296.4211694  10.692   8.216   9.712   8.134
   5     -296.4211694  2.3694        -294.0517830  2.8394        -296.8912080   7.606   6.865   5.622  14.053

 Number of TS in the path       =     11
 Number of cycles               =      9

 Elapsed time=                                78.34
 OPTIM> # of energy calls=                         32 time=           0.02 %=  0.0
 OPTIM> # of energy+gradient calls=             85180 time=          43.30 %= 55.3
 OPTIM> # of energy+gradient+Hessian calls=      1170 time=           1.45 %=  1.9
