
 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)@comp32.ch.
                 Created on  5/28/12 at 11:52: 6 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=    -291.9888919     RMS force=    0.8268950613E-06
 OPTIM> Final energy  =    -293.0137940     RMS force=    0.9962870345E-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=     3136.6    
 decide> The unconnected minima in the chain and their distances are:
     2       14.64     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 1.1480 Dev= 1.50% S= 19.52 time= 0.33
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     595 steps. Energy=    -295.4782402       time=       0.52
 Minus side of path:                     486 steps. Energy=    -288.1210541       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4782402  7.4548         -288.0234243 0.97630E-01     -288.1210541   7.505   6.052  13.569   5.822
        *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      3 steps with      2 missing connections, weight=     1338.1    
 decide> The unconnected minima in the chain and their distances are:
     2        8.03     3     4        9.36     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 3.1387 Dev= 1.02% S= 10.10 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=   6.10

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8525 Dev= 0.87% S= 10.25 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     505 steps. Energy=    -286.6147584       time=       0.42
 Minus side of path:                     485 steps. Energy=    -291.9888919       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.6147584 0.74747         -285.8672920  6.1216         -291.9888919   5.731   4.967  11.753   6.721
        *NEW* (Placed in 5)                                     Known (#1)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1344.3    
 decide> The unconnected minima in the chain and their distances are:
     2        9.42     4     4        7.98     5 
 

 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= 1.4578 Dev= 0.34% S= 11.63 time= 0.08
 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 3 ...
 Plus  side of path:                     521 steps. Energy=    -288.1210541       time=       0.43
 Minus side of path:                     515 steps. Energy=    -295.4782402       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.1210541  1.4679         -286.6531077  8.8251         -295.4782402   8.338   5.993  15.551   5.080
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4928 Dev= 1.22% S= 8.54 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     591 steps. Energy=    -289.5801670       time=       0.51
 Minus side of path:                     513 steps. Energy=    -286.6147584       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5801670  4.5628         -285.0173220  1.5974         -286.6147584  11.538   9.724   4.429  17.837
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2050.8    
 decide> The unconnected minima in the chain and their distances are:
     2        8.03     3     4        7.98     5 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 3_U using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 630 RMS= 0.3525 Dev= 3.87% S= 14.57 time= 6.60
 Following    2 images are candidates for TS:    2   10  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   6.40

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     528 steps. Energy=    -295.4782402       time=       0.44
 Minus side of path:                     488 steps. Energy=    -292.9103502       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4782402  4.1581         -291.3201744  1.5902         -292.9103502   8.215   6.229   4.849  16.293
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 630-iteration DNEB run for minima 4_U and 5_S using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 630 RMS= 0.1188 Dev= 3.54% S= 12.97 time= 6.63
 Following    3 images are candidates for TS:    2   10   15  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         18
 DNEB run yielded 3 true transition state(s) time=   1.90
 isnewts> transition state is the same as number        1 energy=     -288.0234242566
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        4 energy=     -285.0173219810
 tryconnect> Try the path again for ts      3 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:                     605 steps. Energy=    -295.4782402       time=       0.53
 Minus side of path:                     495 steps. Energy=    -288.1210541       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4782402  7.4548         -288.0234243 0.97630E-01     -288.1210541   7.510   6.056  13.554   5.828
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     481 steps. Energy=    -296.0213034       time=       0.39
 Minus side of path:                     500 steps. Energy=    -289.7633958       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.0213034  7.8598         -288.1615197  1.6019         -289.7633958   5.494   3.484   2.458  32.143
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     600 steps. Energy=    -289.5801670       time=       0.52
 Minus side of path:                     515 steps. Energy=    -286.6147584       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.5801670  4.5628         -285.0173220  1.5974         -286.6147584  11.538   9.724   4.410  17.913
        Known (#6)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      4 missing connections, weight=     956.72    
 decide> The unconnected minima in the chain and their distances are:
     2        6.48     7     7        4.79     3     4        7.48     9    10        5.38     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3570 Dev= 1.06% S= 6.78 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=   1.13

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     484 steps. Energy=    -296.0011985       time=       0.40
 Minus side of path:                     611 steps. Energy=    -293.0073751       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.0011985  4.0666         -291.9346379  1.0727         -293.0073751  14.320  11.728  10.622   7.438
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     3    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.4495 Dev= 0.88% S= 7.46 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.12
 isnewts> transition state is the same as number        5 energy=     -291.3201744221
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     543 steps. Energy=    -295.4782402       time=       0.46
 Minus side of path:                     519 steps. Energy=    -292.9103502       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.4782402  4.1581         -291.3201744  1.5902         -292.9103502   8.221   6.236   4.740  16.667
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0091 Dev= 1.02% S= 8.11 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=   0.69
 isnewts> transition state is the same as number        1 energy=     -288.0234242566
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 1_S and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3918 Dev= 0.20% S= 5.67 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     501 steps. Energy=    -291.9888919       time=       0.42
 Minus side of path:                     470 steps. Energy=    -289.7633958       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9888919  3.2764         -288.7124777  1.0509         -289.7633958   7.176   5.378   6.327  12.486
        Known (#1)                                              Known (#10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     178.30    
 decide> The unconnected minima in the chain and their distances are:
     2        1.82    12    11        5.56     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0572 Dev= 0.03% S= 1.82 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.43

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     445 steps. Energy=    -293.0137940       time=       0.35
 Minus side of path:                     440 steps. Energy=    -293.0073751       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0137940 0.29999E-01     -292.9837954 0.23580E-01     -293.0073751   1.825   1.817  10.224   7.727
        Known (#2)                                              Known (#12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.9056 Dev= 3.15% S= 7.99 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     465 steps. Energy=    -293.6941363       time=       0.38
 Minus side of path:                     479 steps. Energy=    -296.0011985       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6941363  1.1472         -292.5469797  3.4542         -296.0011985   5.699   5.422   6.505  12.145
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     132.91    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79    14    14        2.84     9 
 

 checkpair> Energies of the minima in the pair    11   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.1658 Dev= 3.12% S= 7.50 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.68
 isnewts> transition state is the same as number       13 energy=     -292.5469796740
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     466 steps. Energy=    -293.6941363       time=       0.38
 Minus side of path:                     458 steps. Energy=    -296.0011985       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6941363  1.1472         -292.5469797  3.4542         -296.0011985   5.700   5.422   6.503  12.149
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0431 Dev= 0.01% S= 2.85 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     463 steps. Energy=    -296.0213034       time=       0.37
 Minus side of path:                     449 steps. Energy=    -296.0011985       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.0213034 0.25455         -295.7667496 0.23445         -296.0011985   2.880   2.844   2.214  35.687
        Known (#9)                                              Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     219.81    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79    14 
 

 checkpair> Energies of the minima in the pair    11   14 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 11_F and 14_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 385 RMS= 0.3698 Dev= 1.92% S= 11.59 time= 2.72
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     571 steps. Energy=    -293.6775049       time=       0.49
 Minus side of path:                     550 steps. Energy=    -297.9261857       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6775049  2.5310         -291.1464611  6.7797         -297.9261857  14.495  12.027   5.398  14.634
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     329.72    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79    14 
 

 checkpair> Energies of the minima in the pair    11   14 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 11_F and 14_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.059966752    
 Double-ended search iterations= 700 RMS= 0.3686 Dev= 3.62% S= 22.84 time= 8.22
 Following    3 images are candidates for TS:    1    9   20  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=   1.53

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     455 steps. Energy=    -296.0011985       time=       0.37
 Minus side of path:                     522 steps. Energy=    -297.9261857       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.0011985 0.20355         -295.7976460  2.1285         -297.9261857   8.600   7.868   2.613  30.229
        Known (#11)                                             Known (#16)
 Unconnected minimum 16 found its way to F set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     657 steps. Energy=    -293.6775049       time=       0.59
 Minus side of path:                     495 steps. Energy=    -297.9261857       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6775049  2.5620         -291.1155322  6.8107         -297.9261857  14.515  12.019   5.460  14.468
        Known (#15)                                             Known (#16)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     448 steps. Energy=    -296.0011985       time=       0.36
 Minus side of path:                     531 steps. Energy=    -297.9261857       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.0011985 0.20355         -295.7976460  2.1285         -297.9261857   8.600   7.868   2.614  30.227
        Known (#14)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     109.93    
 decide> The unconnected minima in the chain and their distances are:
    16        4.79    17 
 

 checkpair> Energies of the minima in the pair    16   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 16_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.5244 Dev= 2.06% S= 7.42 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=   0.73

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     659 steps. Energy=    -293.6775049       time=       0.59
 Minus side of path:                     496 steps. Energy=    -297.9261857       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6775049  2.5620         -291.1155322  6.8107         -297.9261857  14.516  12.020   5.455  14.481
        *NEW* (Placed in 18)                                    Known (#17)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     110.11    
 decide> The unconnected minima in the chain and their distances are:
    15        4.79    18 
 

 checkpair> Energies of the minima in the pair    15   18 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 15_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.1820 Dev= 2.83% S= 7.44 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     592 steps. Energy=    -293.6775049       time=       0.51
 Minus side of path:                     550 steps. Energy=    -297.9261857       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6775049  2.5310         -291.1464611  6.7797         -297.9261857  14.495  12.027   5.402  14.625
        Known (#18)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     186.35    
 decide> The unconnected minima in the chain and their distances are:
    15        5.71    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2029 Dev= 0.04% S= 5.74 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     483 steps. Energy=    -293.6941363       time=       0.40
 Minus side of path:                     463 steps. Energy=    -293.6775049       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6941363 0.57115         -293.1229885 0.55452         -293.6775049   7.992   5.713   3.529  22.388
        Known (#13)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  11     -291.9888919  3.2764        -288.7124777  1.0509        -289.7633958   7.176   5.378   6.327  12.486
   7     -289.7633958  1.6019        -288.1615197  7.8598        -296.0213034   5.494   3.484   2.458  32.143
  15     -296.0213034 0.25455        -295.7667496 0.23445        -296.0011985   2.880   2.844   2.214  35.687
  13     -296.0011985  3.4542        -292.5469797  1.1472        -293.6941363   5.699   5.422   6.505  12.145
  22     -293.6941363 0.57115        -293.1229885 0.55452        -293.6775049   7.992   5.713   3.529  22.388
  16     -293.6775049  2.5310        -291.1464611  6.7797        -297.9261857  14.495  12.027   5.398  14.634
  17     -297.9261857  2.1285        -295.7976460 0.20355        -296.0011985   8.600   7.868   2.613  30.229
   9     -296.0011985  4.0666        -291.9346379  1.0727        -293.0073751  14.320  11.728  10.622   7.438
  12     -293.0073751 0.23580E-01    -292.9837954 0.29999E-01    -293.0137940   1.825   1.817  10.224   7.727

 Number of TS in the path       =      9
 Number of cycles               =     12

 Elapsed time=                                73.84
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             82654 time=          45.91 %= 62.2
 OPTIM> # of energy+gradient+Hessian calls=      1148 time=           1.29 %=  1.8
