
 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)@comp33.ch.
                 Created on  5/28/12 at 11:43:23 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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -291.6371306     RMS force=    0.9655167600E-06
 OPTIM> Final energy  =    -290.5582750     RMS force=    0.7923790745E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm 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=     7599.8    
 decide> The unconnected minima in the chain and their distances are:
     2       19.66     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.3872 Dev= 0.81% S= 23.95 time= 0.50
 Following    1 images are candidates for TS:    4  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.18
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     15200.    
 decide> The unconnected minima in the chain and their distances are:
     2       19.66     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.2132 Dev= 5.11% S= 39.80 time= 9.76
 Following    3 images are candidates for TS:    4   12   17  
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         89
 Converged to TS (number of iterations):         48
 DNEB run yielded 3 true transition state(s) time=   3.47

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     506 steps. Energy=    -291.6371306       time=       0.39
 Minus side of path:                     525 steps. Energy=    -291.9949069       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6371306 0.11480         -291.5223275 0.47258         -291.9949069   6.220   5.865  11.419   6.918
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     576 steps. Energy=    -294.3161561       time=       0.45
 Minus side of path:                     527 steps. Energy=    -292.9669812       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3161561  2.9507         -291.3654568  1.6015         -292.9669812  16.633  15.742   2.530  31.221
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     558 steps. Energy=    -287.8035394       time=       0.44
 Minus side of path:                    1018 steps. Energy=    -293.4723152       time=       1.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8035394  2.3116         -285.4919091  7.9804         -293.4723152  29.350  26.489   2.749  28.736
        *NEW* (Placed in 6)                                     *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      3 steps with      2 missing connections, weight=     4407.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.65     6     6       15.20     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7948 Dev= 0.18% S= 9.83 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     532 steps. Energy=    -290.5582750       time=       0.42
 Minus side of path:                     579 steps. Energy=    -290.8309941       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  2.3346         -288.2236622  2.6073         -290.8309941  11.811   9.457   7.251  10.895
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 3_S and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.6466 Dev= 1.05% S= 18.75 time= 0.33
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         49
 DNEB run yielded 2 true transition state(s) time=   1.91
 isnewts> transition state is the same as number        3 energy=     -285.4919091068
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     584 steps. Energy=    -293.9340462       time=       0.47
 Minus side of path:                     596 steps. Energy=    -291.0799899       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  9.3599         -284.5741284  6.5059         -291.0799899  25.572  22.587   2.177  36.293
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     560 steps. Energy=    -287.8035394       time=       0.44
 Minus side of path:                    1027 steps. Energy=    -293.4723152       time=       1.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8035394  2.3116         -285.4919091  7.9804         -293.4723152  29.333  26.472   2.803  28.182
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     3702.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.65     6     6       11.37     9     9        7.59     3 
 

 tryconnect> 770-iteration DNEB run for minima 2_F and 6_U using 22 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1238691290    
 Double-ended search iterations= 770 RMS= 0.0569 Dev= 14.86% S= 13.35 time= 8.87
 Following    1 images are candidates for TS:   22  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.43

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     481 steps. Energy=    -287.8035394       time=       0.36
 Minus side of path:                     593 steps. Energy=    -290.5582750       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.8035394 0.72198E-02     -287.7963196  2.7620         -290.5582750  10.261   9.647   2.967  26.625
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 6_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4293 Dev= 0.94% S= 13.85 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   1.65

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     651 steps. Energy=    -293.9362025       time=       0.55
 Minus side of path:                     626 steps. Energy=    -290.5582750       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  7.0001         -286.9361095  3.6222         -290.5582750  19.316  12.236   2.894  27.293
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3381 Dev= 0.20% S= 8.13 time= 0.10
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.56
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1372.7    
 decide> The unconnected minima in the chain and their distances are:
    11        7.93     9     9        7.59     3 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0765 Dev= 0.29% S= 8.72 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     520 steps. Energy=    -293.9340462       time=       0.40
 Minus side of path:                     609 steps. Energy=    -295.2805367       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  4.1813         -289.7527459  5.5278         -295.2805367  15.796  14.663   4.775  16.546
        Known (#9)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 595-iteration DNEB run for minima 3_S and 9_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 595 RMS= 0.0333 Dev= 11.83% S= 11.28 time= 5.24
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     517 steps. Energy=    -293.9340462       time=       0.40
 Minus side of path:                     504 steps. Energy=    -293.9340462       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.2174         -288.7166404  5.2174         -293.9340462   8.754   4.820  19.458   4.060
        *NEW* (Placed in 13)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1037.7    
 decide> The unconnected minima in the chain and their distances are:
    11        7.00    13    13        8.86     3 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.8121 Dev= 0.28% S= 7.42 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   1.53

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     521 steps. Energy=    -288.6065794       time=       0.41
 Minus side of path:                     676 steps. Energy=    -293.9362025       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6065794 0.60921         -287.9973666  5.9388         -293.9362025  22.740  20.398   2.772  28.503
        *NEW* (Placed in 14)                                    Known (#11)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0796 Dev= 0.62% S= 10.82 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     541 steps. Energy=    -291.9949069       time=       0.42
 Minus side of path:                     525 steps. Energy=    -293.9340462       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9949069  2.4091         -289.5857748  4.3483         -293.9340462  11.527   8.898   8.196   9.639
        Known (#3)                                              Known (#13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     686.36    
 decide> The unconnected minima in the chain and their distances are:
    11        7.00    13 
 

 tryconnect> 560-iteration DNEB run for minima 11_F and 13_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 560 RMS= 0.0484 Dev= 4.94% S= 10.19 time= 4.77
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     512 steps. Energy=    -293.9340462       time=       0.39
 Minus side of path:                     612 steps. Energy=    -295.2805367       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  4.1813         -289.7527459  5.5278         -295.2805367  15.797  14.663   4.777  16.537
        Known (#13)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     580.03    
 decide> The unconnected minima in the chain and their distances are:
    11        8.34    15 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6873 Dev= 0.20% S= 8.70 time= 0.10
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   6.02
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     771.93    
 decide> The unconnected minima in the chain and their distances are:
     8        9.17    12 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1111 Dev= 1.04% S= 11.69 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.26

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     508 steps. Energy=    -298.2628286       time=       0.39
 Minus side of path:                     522 steps. Energy=    -289.8968539       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2628286  8.6139         -289.6489283 0.24793         -289.8968539   8.269   7.724   9.226   8.562
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     301.56    
 decide> The unconnected minima in the chain and their distances are:
     8        3.70    17    16        6.31    12 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0898 Dev= 0.37% S= 3.72 time= 0.10
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     501 steps. Energy=    -289.8968539       time=       0.38
 Minus side of path:                     532 steps. Energy=    -290.8309941       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8968539 0.14007E-01     -289.8828466 0.94815         -290.8309941   3.833   3.699   1.461  54.069
        Known (#17)                                             Known (#8)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.0023 Dev= 1.04% S= 10.27 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     511 steps. Energy=    -298.2628286       time=       0.40
 Minus side of path:                     523 steps. Energy=    -291.0059327       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2628286  9.2534         -289.0094734  1.9965         -291.0059327   9.740   6.687   6.054  13.049
        Known (#16)                                             *NEW* (Placed in 18)
 Unconnected minimum 18 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     494.16    
 decide> The unconnected minima in the chain and their distances are:
    16        7.91    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.1450 Dev= 1.44% S= 12.60 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     534 steps. Energy=    -291.0059327       time=       0.42
 Minus side of path:                     500 steps. Energy=    -298.2628286       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0059327  1.9965         -289.0094734  9.2534         -298.2628286   9.740   6.687   6.054  13.049
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 20 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     361.18    
 decide> The unconnected minima in the chain and their distances are:
    18        4.79    19    20        6.31    15 
 

 checkpair> Energies of the minima in the pair    18   19 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 18_F and 19_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6467 Dev= 0.67% S= 7.41 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     532 steps. Energy=    -291.0059327       time=       0.42
 Minus side of path:                     513 steps. Energy=    -290.8207801       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0059327  3.1704         -287.8355174  2.9853         -290.8207801   8.130   6.518   7.658  10.315
        Known (#18)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 15_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.0010 Dev= 0.94% S= 10.29 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.89
 isnewts> transition state is the same as number       17 energy=     -289.0094733596
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     507 steps. Energy=    -298.2628286       time=       0.39
 Minus side of path:                     523 steps. Energy=    -291.0059327       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2628286  9.2534         -289.0094734  1.9965         -291.0059327   9.745   6.697   6.049  13.061
        Known (#20)                                             Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 21 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     501.92    
 decide> The unconnected minima in the chain and their distances are:
    16        6.31    12 
 

 tryconnect> 490-iteration DNEB run for minima 12_S and 16_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 490 RMS= 0.1022 Dev= 4.55% S= 21.76 time= 3.67
 Following    2 images are candidates for TS:    5    9  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   1.45
 isnewts> transition state is the same as number       16 energy=     -289.0094733597
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     526 steps. Energy=    -291.0059327       time=       0.41
 Minus side of path:                     497 steps. Energy=    -298.2628286       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0059327  1.9965         -289.0094734  9.2534         -298.2628286   9.742   6.691   6.053  13.052
        Known (#18)                                             Known (#16)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     530 steps. Energy=    -298.2628286       time=       0.42
 Minus side of path:                     509 steps. Energy=    -290.8103298       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2628286  8.5990         -289.6637903  1.1465         -290.8103298  11.438   9.719   2.748  28.751
        Known (#16)                                             *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 22 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     536.46    
 decide> The unconnected minima in the chain and their distances are:
    18        8.13    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 18_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6153 Dev= 0.30% S= 8.31 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number       16 energy=     -289.0094733597
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 22 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     604.40    
 decide> The unconnected minima in the chain and their distances are:
    16        4.79    20    20        7.91    12 
 

 checkpair> Energies of the minima in the pair    16   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 16_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1808 Dev= 0.61% S= 7.70 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     505 steps. Energy=    -294.3684241       time=       0.39
 Minus side of path:                     500 steps. Energy=    -298.2628286       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3684241  2.4066         -291.9617803  6.3010         -298.2628286  10.178   9.328   4.343  18.189
        *NEW* (Placed in 23)                                    Known (#16)
 Unconnected minimum 23 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_S and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 7.0443 Dev= 0.83% S= 12.67 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.03
 isnewts> transition state is the same as number       16 energy=     -289.0094733597
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 23 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     623.01    
 decide> The unconnected minima in the chain and their distances are:
    17        8.54    12 
 

 tryconnect> 70-iteration DNEB run for minima 12_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2226 Dev= 0.61% S= 11.14 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   1.20

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     587 steps. Energy=    -295.5507221       time=       0.48
 Minus side of path:                     628 steps. Energy=    -295.2805367       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5507221  7.9423         -287.6084714  7.6721         -295.2805367  17.215   3.647  16.140   4.895
        *NEW* (Placed in 24)                                    Known (#12)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 24 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     270.99    
 decide> The unconnected minima in the chain and their distances are:
    16        6.47    24 
 

 tryconnect> 70-iteration DNEB run for minima 16_F and 24_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4008 Dev= 0.17% S= 6.85 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     501 steps. Energy=    -298.2628286       time=       0.39
 Minus side of path:                     533 steps. Energy=    -295.5507221       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.2628286  5.8865         -292.3763145  3.1744         -295.5507221  10.850   6.477   7.732  10.217
        Known (#16)                                             Known (#24)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -291.6371306 0.11480        -291.5223275 0.47258        -291.9949069   6.220   5.865  11.419   6.918
  12     -291.9949069  2.4091        -289.5857748  4.3483        -293.9340462  11.527   8.898   8.196   9.639
  10     -293.9340462  5.2174        -288.7166404  5.2174        -293.9340462   8.754   4.820  19.458   4.060
   9     -293.9340462  4.1813        -289.7527459  5.5278        -295.2805367  15.796  14.663   4.775  16.546
  23     -295.2805367  7.6721        -287.6084714  7.9423        -295.5507221  17.215   3.647  16.140   4.895
  24     -295.5507221  3.1744        -292.3763145  5.8865        -298.2628286  10.850   6.477   7.732  10.217
  14     -298.2628286  8.6139        -289.6489283 0.24793        -289.8968539   8.269   7.724   9.226   8.562
  15     -289.8968539 0.14007E-01    -289.8828466 0.94815        -290.8309941   3.833   3.699   1.461  54.069
   4     -290.8309941  2.6073        -288.2236622  2.3346        -290.5582750  11.811   9.457   7.251  10.895

 Number of TS in the path       =      9
 Number of cycles               =     17

 Elapsed time=                                98.30
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            113165 time=          56.23 %= 57.2
 OPTIM> # of energy+gradient+Hessian calls=      1953 time=           2.00 %=  2.0
