
 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> 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)@comp35.ch.
                 Created on  5/28/12 at 11:56:43 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
 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> 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=    -298.0290091     RMS force=    0.9353972889E-06
 OPTIM> Final energy  =    -300.9787249     RMS force=    0.9756604668E-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 is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     636.50    
 decide> The unconnected minima in the chain and their distances are:
     2        8.60     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 3.4415 Dev= 5.44% S= 14.12 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.34

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     496 steps. Energy=    -297.6744854       time=       0.39
 Minus side of path:                     528 steps. Energy=    -300.9787249       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.6744854  2.2180         -295.4565011  5.5222         -300.9787249  11.543   7.746   7.972   9.910
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     474.81    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     4     4        7.14     1 
 

 checkpair> Energies of the minima in the pair     2    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.8978 Dev= 3.27% S= 7.34 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     528 steps. Energy=    -300.6433962       time=       0.49
 Minus side of path:                     521 steps. Energy=    -300.6433962       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.6433962  6.3883         -294.2551427  6.3883         -300.6433962   7.935   4.820  19.381   4.076
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 1.2346 Dev= 2.22% S= 7.94 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     504 steps. Energy=    -300.9787249       time=       0.40
 Minus side of path:                     485 steps. Energy=    -300.9655959       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249 0.37850         -300.6002200 0.36538         -300.9655959   5.042   4.084  18.722   4.220
        Known (#4)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     636.43    
 decide> The unconnected minima in the chain and their distances are:
     2        4.72     5     6        4.72     4     7        7.52     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0769 Dev= 0.13% S= 4.83 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     453 steps. Energy=    -300.6433962       time=       0.35
 Minus side of path:                     527 steps. Energy=    -300.9787249       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.6433962 0.52894E-02     -300.6381067 0.34062         -300.9787249   4.882   4.722  11.261   7.015
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0865 Dev= 0.16% S= 4.83 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     528 steps. Energy=    -300.9787249       time=       0.45
 Minus side of path:                     438 steps. Energy=    -300.6433962       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249 0.34062         -300.6381067 0.52894E-02     -300.6433962   4.882   4.722  11.272   7.009
        Known (#4)                                              Known (#6)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.1952 Dev= 1.50% S= 8.54 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number        3 energy=     -300.6002200070
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     480 steps. Energy=    -300.9655959       time=       0.38
 Minus side of path:                     512 steps. Energy=    -300.9787249       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9655959 0.36538         -300.6002200 0.37850         -300.9787249   5.042   4.085  18.689   4.227
        Known (#7)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     573.71    
 decide> The unconnected minima in the chain and their distances are:
     3        8.31     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8829 Dev= 0.80% S= 9.19 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number        1 energy=     -295.4565010667
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     491 steps. Energy=    -297.6744854       time=       0.39
 Minus side of path:                     538 steps. Energy=    -300.9787249       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.6744854  2.2180         -295.4565011  5.5222         -300.9787249  11.564   7.777   7.726  10.225
        Known (#3)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     633.83    
 decide> The unconnected minima in the chain and their distances are:
     6        8.59     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 2.8801 Dev= 2.45% S= 9.32 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.86
 isnewts> transition state is the same as number        5 energy=     -300.6381067276
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     536 steps. Energy=    -300.9787249       time=       0.43
 Minus side of path:                     437 steps. Energy=    -300.6433962       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249 0.34062         -300.6381067 0.52894E-02     -300.6433962   4.882   4.722  11.300   6.991
        Known (#4)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     729.16    
 decide> The unconnected minima in the chain and their distances are:
     4        7.14     1 
 

 tryconnect> 560-iteration DNEB run for minima 1_S and 4_F using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 560 RMS= 0.2655 Dev= 5.26% S= 17.51 time= 4.94
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):         61
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=   1.86

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     567 steps. Energy=    -298.8517625       time=       0.47
 Minus side of path:                     513 steps. Energy=    -298.4223942       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.8517625  5.5633         -293.2884240  5.1340         -298.4223942  12.494   6.676   8.903   8.873
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     527 steps. Energy=    -298.0290091       time=       0.43
 Minus side of path:                     556 steps. Energy=    -298.8517625       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0290091  3.5921         -294.4368989  4.4149         -298.8517625  11.454   7.431   5.143  15.361
        Known (#1)                                              Known (#8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     446.64    
 decide> The unconnected minima in the chain and their distances are:
     3        7.64     8 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9437 Dev= 0.83% S= 10.89 time= 0.08
 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=   5.02
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     834.21    
 decide> The unconnected minima in the chain and their distances are:
     3        9.41     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.9123 Dev= 0.83% S= 13.17 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     503 steps. Energy=    -297.6744854       time=       0.40
 Minus side of path:                     540 steps. Energy=    -299.8744764       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.6744854  4.6768         -292.9976557  6.8768         -299.8744764  11.834   9.756   6.435  12.277
        Known (#3)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     438.37    
 decide> The unconnected minima in the chain and their distances are:
    10        7.60     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.6311 Dev= 0.58% S= 11.26 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     447 steps. Energy=    -296.2918507       time=       0.34
 Minus side of path:                     475 steps. Energy=    -298.4223942       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.2918507 0.28539E-01     -296.2633115  2.1591         -298.4223942   4.035   3.971   6.832  11.563
        *NEW* (Placed in 11)                                    Known (#9)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     144.24    
 decide> The unconnected minima in the chain and their distances are:
    10        5.24    11 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 137 RMS= 4.9795 Dev= 2.44% S= 8.59 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=   1.89

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     435 steps. Energy=    -298.1978899       time=       0.33
 Minus side of path:                     490 steps. Energy=    -298.4223942       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.1978899 0.81938E-02     -298.1896961 0.23270         -298.4223942   4.223   4.103  16.522   4.781
        *NEW* (Placed in 12)                                    Known (#9)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     288.48    
 decide> The unconnected minima in the chain and their distances are:
    10        5.24    11 
 

 tryconnect> 420-iteration DNEB run for minima 10_F and 11_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      227.0466720    
 Double-ended search iterations= 521 RMS= 1.9315 Dev= 4.48% S= 10.39 time= 3.44
 Following    2 images are candidates for TS:    6    8  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=   1.51

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     521 steps. Energy=    -299.8744764       time=       0.42
 Minus side of path:                     516 steps. Energy=    -299.8744764       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.8744764  16.983         -282.8910165  16.983         -299.8744764   6.060   2.445  39.347   2.008
        Known (#10)                                             Known (#10)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     542 steps. Energy=    -299.8744764       time=       0.44
 Minus side of path:                     492 steps. Energy=    -296.2918507       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.8744764  6.7109         -293.1635830  3.1283         -296.2918507  10.189   5.689  16.222   4.870
        Known (#10)                                             Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -298.0290091  3.5921        -294.4368989  4.4149        -298.8517625  11.454   7.431   5.143  15.361
   9     -298.8517625  5.5633        -293.2884240  5.1340        -298.4223942  12.494   6.676   8.903   8.873
  12     -298.4223942  2.1591        -296.2633115 0.28539E-01    -296.2918507   4.035   3.971   6.832  11.563
  15     -296.2918507  3.1283        -293.1635830  6.7109        -299.8744764  10.189   5.689  16.222   4.870
  11     -299.8744764  6.8768        -292.9976557  4.6768        -297.6744854  11.834   9.756   6.435  12.277
   1     -297.6744854  2.2180        -295.4565011  5.5222        -300.9787249  11.543   7.746   7.972   9.910
   5     -300.9787249 0.34062        -300.6381067 0.52894E-02    -300.6433962   4.882   4.722  11.272   7.009
   2     -300.6433962  6.3883        -294.2551427  6.3883        -300.6433962   7.935   4.820  19.381   4.076
   4     -300.6433962 0.52894E-02    -300.6381067 0.34062        -300.9787249   4.882   4.722  11.261   7.015

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

 Elapsed time=                                40.74
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             42253 time=          22.10 %= 54.2
 OPTIM> # of energy+gradient+Hessian calls=       902 time=           0.98 %=  2.4
