
 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 12: 3:31 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=    -292.0043164     RMS force=    0.9940524128E-06
 OPTIM> Final energy  =    -290.9119713     RMS force=    0.9919190538E-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=     42868.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.00     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 350 RMS= 1.2971 Dev= 0.31% S= 42.09 time= 2.03
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         87
 DNEB run yielded 1 true transition state(s) time=   1.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     507 steps. Energy=    -290.5381935       time=       0.41
 Minus side of path:                     492 steps. Energy=    -290.6048816       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935 0.97273         -289.5654598  1.0394         -290.6048816   2.858   2.691  27.943   2.827
        *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=     45231.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.97     3     4       13.50     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 3_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 647 RMS= 26.5377 Dev= 0.12% S= 36.57 time= 3.73
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.14

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     517 steps. Energy=    -290.5381935       time=       0.40
 Minus side of path:                     508 steps. Energy=    -289.7570772       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  6.7227         -283.8155301  5.9415         -289.7570772  10.936   8.750   6.235  12.670
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 2.1578 Dev= 7.92% S= 15.22 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     497 steps. Energy=    -292.5978244       time=       0.39
 Minus side of path:                     488 steps. Energy=    -292.6027764       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5978244 0.99689         -291.6009383  1.0018         -292.6027764   2.805   2.640  26.781   2.950
        *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=     30635.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.36     5     3       13.85     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 5_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 540 RMS= 14.3064 Dev= 2.68% S= 31.36 time= 2.82
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.45

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     489 steps. Energy=    -289.7570772       time=       0.39
 Minus side of path:                     496 steps. Energy=    -289.8183137       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7570772 0.97523         -288.7818513  1.0365         -289.8183137   2.850   2.683  27.544   2.868
        Known (#5)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 438 RMS= 23.4756 Dev= 3.57% S= 15.46 time= 0.97
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     512 steps. Energy=    -289.0948171       time=       0.41
 Minus side of path:                     611 steps. Energy=    -292.6027764       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0948171  2.4056         -286.6892502  5.9135         -292.6027764  10.372   8.397   3.860  20.469
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     30457.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.56     8     4       11.11     9    10        4.79     7     7        7.65     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 8_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 323 RMS= 64.5109 Dev= 21.49% S= 68.96 time= 1.67
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   1.39

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     515 steps. Energy=    -290.9119713       time=       0.44
 Minus side of path:                     608 steps. Energy=    -293.9590557       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.9119713  5.6572         -285.2547614  8.7043         -293.9590557  13.546  11.253   4.922  16.049
        Known (#2)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 16.7991 Dev= 13.24% S= 33.85 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number        5 energy=     -286.6892502131
 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:                     523 steps. Energy=    -289.0948171       time=       0.42
 Minus side of path:                     610 steps. Energy=    -292.6027764       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0948171  2.4056         -286.6892502  5.9135         -292.6027764  10.372   8.397   3.860  20.468
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9851 Dev= 0.90% S= 7.42 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     518 steps. Energy=    -292.6027764       time=       0.41
 Minus side of path:                     517 steps. Energy=    -292.6027764       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6027764  6.2197         -286.3830836  6.2197         -292.6027764   8.640   4.817  19.414   4.069
        Known (#7)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.3840 Dev= 1.29% S= 7.68 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     526 steps. Energy=    -292.6027764       time=       0.43
 Minus side of path:                     490 steps. Energy=    -292.0043164       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6027764  1.1621         -291.4406295 0.56369         -292.0043164   8.066   7.647   2.950  26.776
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     27036.    
 decide> The unconnected minima in the chain and their distances are:
    11       29.44     5     3       11.49     9 
 

 tryconnect> 280-iteration DNEB run for minima 5_U and 11_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 575 RMS= 13.7421 Dev= 0.44% S= 30.72 time= 2.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     539 steps. Energy=    -289.6890839       time=       0.43
 Minus side of path:                     527 steps. Energy=    -289.2909295       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.6890839  13.784         -275.9052938  13.386         -289.2909295   6.794   5.173  10.381   7.610
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 739 RMS= 35.1580 Dev= 12.32% S= 11.78 time= 1.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   1.00

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     512 steps. Energy=    -289.0233449       time=       0.42
 Minus side of path:                     627 steps. Energy=    -292.6027764       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0233449 0.50274         -288.5206058  4.0822         -292.6027764  14.559  11.134   6.267  12.606
        *NEW* (Placed in 14)                                    Known (#10)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     26350.    
 decide> The unconnected minima in the chain and their distances are:
    11       29.26    12    13        4.02     8     3       10.74    14 
 

 tryconnect> 280-iteration DNEB run for minima 11_F and 12_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 416 RMS= 8.8604 Dev= 1.06% S= 30.42 time= 1.89
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     485 steps. Energy=    -292.1759870       time=       0.38
 Minus side of path:                     501 steps. Energy=    -292.1899237       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1759870 0.99064         -291.1853498  1.0046         -292.1899237   2.860   2.691  27.193   2.905
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.6307 Dev= 0.51% S= 4.12 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=   0.57
 isnewts> transition state is the same as number        4 energy=     -288.7818512571
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     499 steps. Energy=    -289.7570772       time=       0.38
 Minus side of path:                     497 steps. Energy=    -289.8183137       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7570772 0.97523         -288.7818513  1.0365         -289.8183137   2.850   2.683  27.547   2.868
        Known (#5)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 3_U and 14_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 2.4919 Dev= 22.22% S= 11.58 time= 0.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     523 steps. Energy=    -289.0233449       time=       0.41
 Minus side of path:                     556 steps. Energy=    -289.7570772       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0233449  2.7029         -286.3203994  3.4367         -289.7570772  14.840  12.525   3.087  25.592
        Known (#14)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      4 missing connections, weight=     19981.    
 decide> The unconnected minima in the chain and their distances are:
    11       26.78    16    15        8.08    12    13        4.02     8     5        4.79    17 
 

 tryconnect> 280-iteration DNEB run for minima 11_F and 16_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 280 RMS= 0.5534 Dev= 1.54% S= 28.12 time= 1.28
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     503 steps. Energy=    -292.1899237       time=       0.39
 Minus side of path:                     506 steps. Energy=    -292.2971705       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1899237  1.0932         -291.0967143  1.2005         -292.2971705   8.810   8.438   1.750  45.133
        Known (#16)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 12_U and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 1.5463 Dev= 1.47% S= 8.20 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     510 steps. Energy=    -292.1759870       time=       0.39
 Minus side of path:                     519 steps. Energy=    -289.6890839       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1759870  3.2695         -288.9065129 0.78257         -289.6890839   8.467   8.082   5.187  15.230
        Known (#15)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 8_U and 13_U using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 315 RMS= 0.0749 Dev= 1.48% S= 4.37 time= 1.51
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.63
 isnewts> transition state is the same as number        4 energy=     -288.7818512571
 tryconnect> Will not repeat search for TS      1 same as TS      4

 checkpair> Energies of the minima in the pair     5   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_U and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4472 Dev= 1.01% S= 7.40 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     544 steps. Energy=    -290.5381935       time=       0.44
 Minus side of path:                     554 steps. Energy=    -289.7570772       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  4.1496         -286.3885517  3.3685         -289.7570772  12.168   8.769   5.872  13.453
        Known (#3)                                              Known (#5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      3 missing connections, weight=     8855.2    
 decide> The unconnected minima in the chain and their distances are:
    11       20.44    18    13        5.24     5     8        5.49    17 
 

 tryconnect> 210-iteration DNEB run for minima 11_F and 18_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 210 RMS= 0.1856 Dev= 0.24% S= 21.25 time= 0.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     494 steps. Energy=    -292.2971705       time=       0.39
 Minus side of path:                     599 steps. Energy=    -293.9590557       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2971705 0.59693         -291.7002378  2.2588         -293.9590557  21.723  20.483   4.092  19.305
        Known (#18)                                             Known (#11)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 122 RMS= 3.9285 Dev= 5.90% S= 5.87 time= 0.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     521 steps. Energy=    -289.7570772       time=       0.41
 Minus side of path:                     444 steps. Energy=    -287.9737103       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7570772  1.7843         -287.9727443 0.96603E-03     -287.9737103   8.467   8.443   2.554  30.937
        Known (#5)                                              *NEW* (Placed in 19)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 91 RMS= 7.4317 Dev= 35.68% S= 8.52 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     540 steps. Energy=    -289.7570772       time=       0.43
 Minus side of path:                     538 steps. Energy=    -290.5381935       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7570772  3.3685         -286.3885517  4.1496         -290.5381935  12.168   8.769   5.873  13.452
        Known (#17)                                             *NEW* (Placed in 20)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      2 missing connections, weight=     305.51    
 decide> The unconnected minima in the chain and their distances are:
    13        4.02     8     3        4.80    20 
 

 tryconnect> 595-iteration DNEB run for minima 8_U and 13_F using 17 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 595 RMS= 0.3218 Dev= 17.44% S= 5.56 time= 5.37
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=   0.93
 isnewts> transition state is the same as number        4 energy=     -288.7818512571
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     467 steps. Energy=    -289.2909295       time=       0.35
 Minus side of path:                     485 steps. Energy=    -289.7570772       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2909295 0.44075E-01     -289.2468549 0.51022         -289.7570772   5.413   5.246   8.108   9.743
        Known (#13)                                             Known (#5)
 Unconnected minimum 5 found its way to F set.

 checkpair> Energies of the minima in the pair     3   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7907 Dev= 0.78% S= 7.58 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.90
 isnewts> transition state is the same as number       17 energy=     -286.3885516628
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     536 steps. Energy=    -290.5381935       time=       0.43
 Minus side of path:                     545 steps. Energy=    -289.7570772       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5381935  4.1496         -286.3885517  3.3685         -289.7570772  12.168   8.769   5.874  13.450
        Known (#3)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     15 steps with      1 missing connections, weight=     166.24    
 decide> The unconnected minima in the chain and their distances are:
     4        5.50    20 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 20_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 92 RMS= 6.9567 Dev= 45.51% S= 8.87 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     536 steps. Energy=    -289.7570772       time=       0.42
 Minus side of path:                     552 steps. Energy=    -290.5381935       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.7570772  2.3826         -287.3744441  3.1637         -290.5381935  12.460   9.885   9.438   8.370
        Known (#17)                                             Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -292.0043164 0.56369        -291.4406295  1.1621        -292.6027764   8.066   7.647   2.950  26.776
   8     -292.6027764  6.2197        -286.3830836  6.2197        -292.6027764   8.640   4.817  19.414   4.069
  11     -292.6027764  4.0822        -288.5206058 0.50274        -289.0233449  14.559  11.134   6.267  12.606
  14     -289.0233449  2.7029        -286.3203994  3.4367        -289.7570772  14.840  12.525   3.087  25.592
  23     -289.7570772  2.3826        -287.3744441  3.1637        -290.5381935  12.460   9.885   9.438   8.370
   2     -290.5381935  6.7227        -283.8155301  5.9415        -289.7570772  10.936   8.750   6.235  12.670
  21     -289.7570772 0.51022        -289.2468549 0.44075E-01    -289.2909295   5.413   5.246   8.108   9.743
  10     -289.2909295  13.386        -275.9052938  13.784        -289.6890839   6.794   5.173  10.381   7.610
  16     -289.6890839 0.78257        -288.9065129  3.2695        -292.1759870   8.467   8.082   5.187  15.230
  12     -292.1759870 0.99064        -291.1853498  1.0046        -292.1899237   2.860   2.691  27.193   2.905
  15     -292.1899237  1.0932        -291.0967143  1.2005        -292.2971705   8.810   8.438   1.750  45.133
  18     -292.2971705 0.59693        -291.7002378  2.2588        -293.9590557  21.723  20.483   4.092  19.305
   6     -293.9590557  8.7043        -285.2547614  5.6572        -290.9119713  13.546  11.253   4.922  16.049

 Number of TS in the path       =     13
 Number of cycles               =     10

 Elapsed time=                                70.34
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             87417 time=          45.60 %= 64.8
 OPTIM> # of energy+gradient+Hessian calls=       995 time=           1.05 %=  1.5
