
 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)@comp34.ch.
                 Created on  5/28/12 at 12: 2:11 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=    -297.5163877     RMS force=    0.9999373215E-06
 OPTIM> Final energy  =    -284.1966262     RMS force=    0.8114358453E-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=     4587.4    
 decide> The unconnected minima in the chain and their distances are:
     2       16.62     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 19.6934 Dev= 13.22% S= 65.84 time= 0.35
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.48

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     459 steps. Energy=    -296.1763251       time=       0.38
 Minus side of path:                     446 steps. Energy=    -296.1356096       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1763251  1.0352         -295.1410792 0.99453         -296.1356096   2.668   2.504  27.641   2.858
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     7807.0    
 decide> The unconnected minima in the chain and their distances are:
     2       18.16     4     4       12.19     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 764 RMS= 216.5298 Dev= 0.16% S= 19.07 time= 2.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   1.46
 isnewts> transition state is the same as number        1 energy=     -295.1410791988
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     454 steps. Energy=    -296.1763251       time=       0.37
 Minus side of path:                     459 steps. Energy=    -296.1356096       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1763251  1.0352         -295.1410792 0.99453         -296.1356096   2.668   2.504  27.596   2.863
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 177 RMS= 29.8379 Dev= 12.97% S= 30.18 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     589 steps. Energy=    -293.0709701       time=       0.57
 Minus side of path:                     503 steps. Energy=    -293.8031851       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0709701  5.9718         -287.0991564  6.7040         -293.8031851  15.414  12.369   5.202  15.186
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     3325.4    
 decide> The unconnected minima in the chain and their distances are:
     2       14.51     5     6        6.47     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 21.3386 Dev= 12.57% S= 60.41 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     492 steps. Energy=    -288.2595323       time=       0.41
 Minus side of path:                     458 steps. Energy=    -289.7491199       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2595323 0.92105         -287.3384868  2.4106         -289.7491199   6.943   4.360  12.721   6.210
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.3441 Dev= 1.49% S= 6.58 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     434 steps. Energy=    -293.8031851       time=       0.34
 Minus side of path:                     438 steps. Energy=    -297.5163877       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.8031851 0.34960         -293.4535881  4.0628         -297.5163877   6.791   6.475   7.954   9.932
        Known (#6)                                              Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1547.9    
 decide> The unconnected minima in the chain and their distances are:
     2       10.42     8     7        7.46     5 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 105 RMS= 0.3717 Dev= 0.32% S= 10.53 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.21
 isnewts> transition state is the same as number        4 energy=     -287.3384867503
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     512 steps. Energy=    -288.2595323       time=       0.43
 Minus side of path:                     468 steps. Energy=    -289.7491199       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2595323 0.92105         -287.3384868  2.4106         -289.7491199   6.946   4.365  12.574   6.283
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 148 RMS= 13.6612 Dev= 35.50% S= 10.42 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     450 steps. Energy=    -289.1951488       time=       0.37
 Minus side of path:                     533 steps. Energy=    -296.1356096       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1951488  1.0488         -288.1463742  7.9892         -296.1356096  12.502  11.277   7.040  11.221
        *NEW* (Placed in 9)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1498.7    
 decide> The unconnected minima in the chain and their distances are:
     2       10.46     9     9        7.08     5 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 1.4658 Dev= 0.84% S= 11.19 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     548 steps. Energy=    -290.0605911       time=       0.48
 Minus side of path:                     470 steps. Energy=    -284.1966262       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0605911  8.3583         -281.7022429  2.4944         -284.1966262  12.204  10.725   2.026  38.999
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 99 RMS= 20.3251 Dev= 33.86% S= 40.89 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   1.39

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     470 steps. Energy=    -288.3852207       time=       0.38
 Minus side of path:                     546 steps. Energy=    -293.0709701       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.3852207 0.81012         -287.5750991  5.4959         -293.0709701  10.243   9.784   3.813  20.721
        *NEW* (Placed in 11)                                    Known (#5)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     597.93    
 decide> The unconnected minima in the chain and their distances are:
    10        2.42     8     8        8.36     5 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0901 Dev= 0.05% S= 2.43 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     462 steps. Energy=    -290.7273986       time=       0.38
 Minus side of path:                     390 steps. Energy=    -289.7491199       time=       0.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7273986 0.99199         -289.7354136 0.13706E-01     -289.7491199   5.033   4.937   7.853  10.060
        *NEW* (Placed in 12)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 86 RMS= 14.0274 Dev= 56.59% S= 13.31 time= 0.11
 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=   4.63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     741.15    
 decide> The unconnected minima in the chain and their distances are:
    10        9.05    11 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 133 RMS= 1.2245 Dev= 0.44% S= 9.44 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.23
 isnewts> transition state is the same as number        7 energy=     -288.1463741875
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     565 steps. Energy=    -296.1356096       time=       0.49
 Minus side of path:                     453 steps. Energy=    -289.1951488       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096  7.9892         -288.1463742  1.0488         -289.1951488  13.909  12.680   3.993  19.784
        Known (#4)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     812.99    
 decide> The unconnected minima in the chain and their distances are:
    10        9.33     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 110 RMS= 7.0319 Dev= 25.73% S= 10.20 time= 0.14
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        170
 DNEB run yielded 1 true transition state(s) time=   3.25

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     492 steps. Energy=    -292.5613087       time=       0.40
 Minus side of path:                     460 steps. Energy=    -293.0709701       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5613087 0.99197E-01     -292.4621115 0.60886         -293.0709701   4.646   4.517   4.353  18.150
        *NEW* (Placed in 13)                                    Known (#5)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     698.15    
 decide> The unconnected minima in the chain and their distances are:
    10        2.42     8     7        8.75    13 
 

 tryconnect> 175-iteration DNEB run for minima 8_U and 10_F using 5 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 175 RMS= 0.0337 Dev= 0.60% S= 2.47 time= 0.53
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.42
 isnewts> transition state is the same as number       10 energy=     -289.7354136274
 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:                     468 steps. Energy=    -290.7273986       time=       0.39
 Minus side of path:                     402 steps. Energy=    -289.7491199       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7273986 0.99199         -289.7354136 0.13706E-01     -289.7491199   5.033   4.938   7.864  10.046
        Known (#12)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 158 RMS= 29.8551 Dev= 46.99% S= 20.54 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     484 steps. Energy=    -288.8103838       time=       0.40
 Minus side of path:                     587 steps. Energy=    -292.5613087       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.8103838 0.86040         -287.9499832  4.6113         -292.5613087  11.010  10.481   3.563  22.175
        *NEW* (Placed in 14)                                    Known (#13)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     758.08    
 decide> The unconnected minima in the chain and their distances are:
    10        2.42     8    12        8.94    14 
 

 tryconnect> 350-iteration DNEB run for minima 8_U and 10_F using 10 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 350 RMS= 0.0130 Dev= 1.11% S= 2.55 time= 2.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.41
 isnewts> transition state is the same as number       10 energy=     -289.7354136274
 tryconnect> Will not repeat search for TS      1 same as TS     10

 tryconnect> 70-iteration DNEB run for minima 12_U and 14_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 168 RMS= 0.8937 Dev= 1.95% S= 9.42 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.95
 isnewts> transition state is the same as number       14 energy=     -287.9499832223
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     480 steps. Energy=    -288.8103838       time=       0.41
 Minus side of path:                     603 steps. Energy=    -292.5613087       time=       0.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.8103838 0.86040         -287.9499832  4.6113         -292.5613087  11.009  10.480   3.583  22.047
        Known (#14)                                             Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     865.22    
 decide> The unconnected minima in the chain and their distances are:
    10        3.76    12     7        6.03     9     4        8.40    13 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.1170 Dev= 0.26% S= 3.77 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     454 steps. Energy=    -290.7273986       time=       0.39
 Minus side of path:                     419 steps. Energy=    -290.0605911       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7273986 0.71094         -290.0164578 0.44133E-01     -290.0605911   3.945   3.760   7.623  10.363
        Known (#12)                                             Known (#10)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.4059 Dev= 0.51% S= 6.36 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     453 steps. Energy=    -289.1951488       time=       0.39
 Minus side of path:                     434 steps. Energy=    -288.2595323       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1951488  1.0230         -288.1721773 0.87355E-01     -288.2595323   6.561   6.036  10.056   7.856
        Known (#9)                                              Known (#7)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 70 RMS= 5.8696 Dev= 4.12% S= 9.75 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number       12 energy=     -292.4621115116
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     452 steps. Energy=    -293.0709701       time=       0.38
 Minus side of path:                     500 steps. Energy=    -292.5613087       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0709701 0.60886         -292.4621115 0.99197E-01     -292.5613087   4.646   4.517   4.353  18.149
        Known (#5)                                              Known (#13)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     710.46    
 decide> The unconnected minima in the chain and their distances are:
     9        7.08     5 
 

 tryconnect> 560-iteration DNEB run for minima 5_S and 9_F using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 560 RMS= 0.3680 Dev= 0.96% S= 7.69 time= 5.37
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     509 steps. Energy=    -296.1356096       time=       0.44
 Minus side of path:                     482 steps. Energy=    -293.0709701       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.1356096  9.2747         -286.8608898  6.2101         -293.0709701  12.440   9.266  10.976   7.197
        Known (#4)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -297.5163877  4.0628        -293.4535881 0.34960        -293.8031851   6.791   6.475   7.954   9.932
   3     -293.8031851  6.7040        -287.0991564  5.9718        -293.0709701  15.414  12.369   5.202  15.186
  19     -293.0709701  6.2101        -286.8608898  9.2747        -296.1356096  12.440   9.266  10.976   7.197
   7     -296.1356096  7.9892        -288.1463742  1.0488        -289.1951488  12.502  11.277   7.040  11.221
  17     -289.1951488  1.0230        -288.1721773 0.87355E-01    -288.2595323   6.561   6.036  10.056   7.856
   4     -288.2595323 0.92105        -287.3384868  2.4106        -289.7491199   6.943   4.360  12.721   6.210
  10     -289.7491199 0.13706E-01    -289.7354136 0.99199        -290.7273986   5.033   4.937   7.853  10.060
  16     -290.7273986 0.71094        -290.0164578 0.44133E-01    -290.0605911   3.945   3.760   7.623  10.363
   8     -290.0605911  8.3583        -281.7022429  2.4944        -284.1966262  12.204  10.725   2.026  38.999

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

 Elapsed time=                                54.26
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             53169 time=          30.40 %= 56.0
 OPTIM> # of energy+gradient+Hessian calls=      1182 time=           1.38 %=  2.5
