
 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)@comp30.ch.
                 Created on  5/28/12 at 10:35:16 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=    -299.0250035     RMS force=    0.7627656555E-06
 OPTIM> Final energy  =    -286.3947158     RMS force=    0.8180707948E-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      31.57279001    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     26032.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.61     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=     7
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    263 fraction=    0.990000 images=     4 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    288 steps, energy/image=    -241.8027199     RMS=3.936326560     images=   5
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   38.92     Attempts, images and iterations=     0    11   385
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 385 RMS= 0.2810 Dev= 4.50% S= 42.87 time= 2.46
 Following    2 images are candidates for TS:    7   11  
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   1.67

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     552 steps. Energy=    -292.6896602       time=       0.46
 Minus side of path:                     528 steps. Energy=    -286.8943472       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6896602  6.1708         -286.5188267 0.37552         -286.8943472   7.159   6.612   7.351  10.747
        *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:                     534 steps. Energy=    -286.8943472       time=       0.45
 Minus side of path:                     478 steps. Energy=    -286.3947158       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8943472 0.71986         -286.1744900 0.22023         -286.3947158   7.207   6.636   2.513  31.443
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     18164.    
 decide> The unconnected minima in the chain and their distances are:
     4       26.26     1 
 

 tryconnect> Interpolation for minima 1_S and 4_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=     7
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    168 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    193 steps, energy/image=    -272.0167303     RMS=1.843538866     images=   4
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      1     4 dist=   32.67     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.6197406068    
 Double-ended search iterations= 315 RMS= 0.8970 Dev= 4.94% S= 38.65 time= 1.60
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         55
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time=   2.15

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     675 steps. Energy=    -297.3730826       time=       0.65
 Minus side of path:                     523 steps. Energy=    -291.3987611       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3730826  6.1435         -291.2295736 0.16919         -291.3987611  16.746  15.569   1.942  40.689
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 checkperc> Increasing con cutoff atoms    40   44 from     0.36606E-01 to     0.39204E-01 ref=     2.4697    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     550 steps. Energy=    -292.6896602       time=       0.47
 Minus side of path:                     528 steps. Energy=    -294.1891557       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6896602  3.2624         -289.4272752  4.7619         -294.1891557  11.307   7.505  10.530   7.502
        Known (#3)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     13222.    
 decide> The unconnected minima in the chain and their distances are:
     3       22.71     6     5       11.35     1 
 

 tryconnect> Interpolation for minima 3_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=    14
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    142 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    167 steps, energy/image=    -271.3327841     RMS=2.688509877     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   26.24     Attempts, images and iterations=     0     7   245
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1478 Dev= 2.03% S= 25.83 time= 0.95
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   1.24
 isnewts> transition state is the same as number        4 energy=     -289.4272752106
 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:                     546 steps. Energy=    -294.1891557       time=       0.48
 Minus side of path:                     552 steps. Energy=    -292.6896602       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1891557  4.7619         -289.4272752  3.2624         -292.6896602  11.333   7.561   9.402   8.402
        Known (#7)                                              Known (#3)
 Alternative path found between members of the F set.

 tryconnect> Interpolation for minima 1_S 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=    64
 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=    -254.7459140     RMS=22.31968356     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      1     5 dist=   17.41     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 175 RMS= 0.1413 Dev= 2.39% S= 11.97 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     506 steps. Energy=    -298.0373891       time=       0.44
 Minus side of path:                     513 steps. Energy=    -297.0253819       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0373891  3.2181         -294.8192678  2.2061         -297.0253819   9.058   8.589   8.426   9.375
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     13444.    
 decide> The unconnected minima in the chain and their distances are:
     3       23.62     9     8        6.07     1 
 

 tryconnect> Interpolation for minima 3_F and 9_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=    18
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    157 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    182 steps, energy/image=    -275.7733985     RMS=1.924724691     images=   4
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      3     9 dist=   32.15     Attempts, images and iterations=     0     9   315
 lbfgs> Final DNEB force constant     0.7532985809    
 Double-ended search iterations= 315 RMS= 0.5979 Dev= 4.61% S= 29.62 time= 1.59
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         95
 DNEB run yielded 2 true transition state(s) time=   2.89

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     681 steps. Energy=    -297.3730826       time=       0.60
 Minus side of path:                     521 steps. Energy=    -291.3987611       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3730826  6.1435         -291.2295736 0.16919         -291.3987611  16.747  15.569   1.941  40.692
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     606 steps. Energy=    -295.0335421       time=       0.56
 Minus side of path:                     703 steps. Energy=    -292.2749225       time=       0.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0335421  7.2562         -287.7773295  4.4976         -292.2749225  26.764  14.585   4.158  18.998
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 1_S 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=    65
 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=    -288.8864739     RMS=6.402454540     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      1     8 dist=   13.96     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1432 Dev= 0.70% S= 6.18 time= 0.32
 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 9 ...
 Plus  side of path:                     467 steps. Energy=    -299.0250035       time=       0.36
 Minus side of path:                     481 steps. Energy=    -298.0373891       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.0250035  1.8540         -297.1710472 0.86634         -298.0373891   6.633   6.073   3.733  21.161
        Known (#1)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     9054.1    
 decide> The unconnected minima in the chain and their distances are:
     3       20.29    13    13        8.78     9 
 

 tryconnect> Interpolation for minima 3_F 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=    17
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -184.5557358     RMS=41.65344808     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      3    13 dist=   28.10     Attempts, images and iterations=     0     8   280
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 280 RMS= 0.4337 Dev= 4.15% S= 24.25 time= 1.24
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         46
 Converged to TS (number of iterations):         32
 DNEB run yielded 2 true transition state(s) time=   1.66

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     554 steps. Energy=    -294.1891557       time=       0.45
 Minus side of path:                     566 steps. Energy=    -292.0842013       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1891557  6.0253         -288.1638350  3.9204         -292.0842013  18.666  17.157   3.144  25.129
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     518 steps. Energy=    -292.2749225       time=       0.42
 Minus side of path:                     471 steps. Energy=    -290.7612984       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2749225  1.8340         -290.4408737 0.32042         -290.7612984   6.995   6.625   2.634  29.996
        Known (#13)                                             *NEW* (Placed in 16)
 checkperc> Increasing con cutoff atoms    40   43 from     0.26158E-01 to     0.26955E-01 ref=     1.9929    
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_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=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     84 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    109 steps, energy/image=    -288.8136484     RMS=1.134201060     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima      9    13 dist=   12.60     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7808 Dev= 1.69% S= 11.27 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     539 steps. Energy=    -297.0152333       time=       0.45
 Minus side of path:                     574 steps. Energy=    -292.2749225       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0152333  6.7279         -290.2873413  1.9876         -292.2749225  11.320   7.137   8.444   9.356
        *NEW* (Placed in 17)                                    Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     367.03    
 decide> The unconnected minima in the chain and their distances are:
     7        4.80    14    15        5.80    16    17        3.92     9 
 

 checkpair> Energies of the minima in the pair     7   14 are the same - checking distance ...

 tryconnect> Interpolation for minima 7_F and 14_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    178 fraction=    0.990000 images=     2 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    203 steps, energy/image=    -228.9454500     RMS=25.29893369     images=   2
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      7    14 dist=   14.09     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.4237 Dev= 1.82% S= 7.82 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number        4 energy=     -289.4272752105
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> Interpolation for minima 15_U and 16_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=    70
 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=    -286.2254036     RMS=1.831714159     images=   3
 intlbfgs> First  minimum number     15
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     15    16 dist=   13.10     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.2363 Dev= 0.27% S= 5.85 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     496 steps. Energy=    -292.0842013       time=       0.41
 Minus side of path:                     481 steps. Energy=    -290.7612984       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0842013  2.0063         -290.0778530 0.68345         -290.7612984   5.913   5.800   2.610  30.265
        Known (#15)                                             Known (#16)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 9_S and 17_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=    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=    -293.9648164     RMS=.5953563182     images=   3
 intlbfgs> First  minimum number      9
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima      9    17 dist=   8.055     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.1585 Dev= 0.54% S= 3.92 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     463 steps. Energy=    -297.0152333       time=       0.40
 Minus side of path:                     465 steps. Energy=    -297.0253819       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0152333 0.49078E-01     -296.9661554 0.59227E-01     -297.0253819   3.933   3.919   2.559  30.874
        Known (#17)                                             Known (#9)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     203.48    
 decide> The unconnected minima in the chain and their distances are:
     3        5.88    14 
 

 tryconnect> Interpolation for minima 3_F and 14_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     22 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     47 steps, energy/image=    -289.0367140     RMS=.3091813564     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      3    14 dist=   6.408     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6650 Dev= 3.16% S= 6.30 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   1.80

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     501 steps. Energy=    -292.6896602       time=       0.42
 Minus side of path:                     475 steps. Energy=    -292.6004611       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6896602 0.41625         -292.2734132 0.32705         -292.6004611   7.548   7.257   2.519  31.366
        Known (#3)                                              *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     221.97    
 decide> The unconnected minima in the chain and their distances are:
     7        4.80    14 
 

 checkpair> Energies of the minima in the pair     7   14 are the same - checking distance ...

 tryconnect> Interpolation for minima 7_F and 14_S 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     80 fraction=    0.990000 images=    12 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    105 steps, energy/image=    -289.7423591     RMS=1.542435191     images=  11
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number     14
 intlbfgs> DNEB for minima      7    14 dist=   7.545     Attempts, images and iterations=     1    17   595
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 595 RMS= 0.2919 Dev= 2.03% S= 8.44 time= 5.49
 Following    2 images are candidates for TS:    8   12  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   1.25
 isnewts> transition state is the same as number        4 energy=     -289.4272752106
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     531 steps. Energy=    -292.6896602       time=       0.43
 Minus side of path:                     525 steps. Energy=    -294.1891557       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6896602  2.0575         -290.6321570  3.5570         -294.1891557   6.382   5.878  14.137   5.588
        Known (#3)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -299.0250035  1.8540        -297.1710472 0.86634        -298.0373891   6.633   6.073   3.733  21.161
   6     -298.0373891  3.2181        -294.8192678  2.2061        -297.0253819   9.058   8.589   8.426   9.375
  14     -297.0253819 0.59227E-01    -296.9661554 0.49078E-01    -297.0152333   3.933   3.919   2.559  30.874
  12     -297.0152333  6.7279        -290.2873413  1.9876        -292.2749225  11.320   7.137   8.444   9.356
  11     -292.2749225  1.8340        -290.4408737 0.32042        -290.7612984   6.995   6.625   2.634  29.996
  13     -290.7612984 0.68345        -290.0778530  2.0063        -292.0842013   5.913   5.800   2.610  30.265
  10     -292.0842013  3.9204        -288.1638350  6.0253        -294.1891557  18.666  17.157   3.144  25.129
  16     -294.1891557  3.5570        -290.6321570  2.0575        -292.6896602   6.382   5.878  14.137   5.588
   1     -292.6896602  6.1708        -286.5188267 0.37552        -286.8943472   7.159   6.612   7.351  10.747
   2     -286.8943472 0.71986        -286.1744900 0.22023        -286.3947158   7.207   6.636   2.513  31.443

 Number of TS in the path       =     10
 Number of cycles               =      8

 Elapsed time=                                50.78
 OPTIM> # of energy calls=                         26 time=           0.01 %=  0.0
 OPTIM> # of energy+gradient calls=             55643 time=          29.03 %= 57.2
 OPTIM> # of energy+gradient+Hessian calls=       674 time=           0.76 %=  1.5
