
 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 12:13: 3 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.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -286.3302228     RMS force=    0.9474835170E-06
 OPTIM> Final energy  =    -287.6690758     RMS force=    0.9887223823E-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=     424.11    
 decide> The unconnected minima in the chain and their distances are:
     2        7.51     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1819 Dev= 1.03% S= 9.64 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     496 steps. Energy=    -287.6797387       time=       0.38
 Minus side of path:                     569 steps. Energy=    -288.5181680       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6797387  2.1562         -285.5235651  2.9946         -288.5181680  11.187   7.076   5.079  15.554
        *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=     639.19    
 decide> The unconnected minima in the chain and their distances are:
     2        6.54     3     3        7.11     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.5725 Dev= 1.33% S= 8.25 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     499 steps. Energy=    -287.7276038       time=       0.39
 Minus side of path:                     571 steps. Energy=    -288.5672088       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7276038  2.1538         -285.5737748  2.9934         -288.5672088  11.246   7.084   5.026  15.720
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1905 Dev= 0.17% S= 7.33 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     495 steps. Energy=    -286.3302228       time=       0.38
 Minus side of path:                     515 steps. Energy=    -287.6202194       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3302228 0.17266E-02     -286.3284962  1.2917         -287.6202194   5.187   5.111   7.412  10.659
        Known (#1)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     164.14    
 decide> The unconnected minima in the chain and their distances are:
     2        5.48     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.7151 Dev= 0.16% S= 8.24 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number        2 energy=     -285.5737747699
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     494 steps. Energy=    -287.7276038       time=       0.38
 Minus side of path:                     583 steps. Energy=    -288.5672088       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7276038  2.1538         -285.5737748  2.9934         -288.5672088  11.246   7.084   5.016  15.748
        Known (#5)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     270.58    
 decide> The unconnected minima in the chain and their distances are:
     2        3.77     5     5        5.47     3     3        3.76     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0395 Dev= 0.02% S= 3.78 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=   0.73

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     489 steps. Energy=    -287.7197466       time=       0.37
 Minus side of path:                     478 steps. Energy=    -287.6690758       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7197466 0.62562E-01     -287.6571846 0.11891E-01     -287.6690758   1.854   1.842  14.127   5.592
        *NEW* (Placed in 8)                                     Known (#2)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5181 Dev= 0.64% S= 7.84 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number        1 energy=     -285.5235651171
 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:                     503 steps. Energy=    -287.6797387       time=       0.39
 Minus side of path:                     581 steps. Energy=    -288.5181680       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6797387  2.1562         -285.5235651  2.9946         -288.5181680  11.187   7.076   5.086  15.532
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3319 Dev= 0.03% S= 3.77 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     472 steps. Energy=    -287.6708128       time=       0.36
 Minus side of path:                     465 steps. Energy=    -287.6202194       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6708128 0.62464E-01     -287.6083493 0.11870E-01     -287.6202194   1.856   1.844  14.031   5.630
        *NEW* (Placed in 9)                                     Known (#7)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     164.00    
 decide> The unconnected minima in the chain and their distances are:
     8        5.47     9 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7310 Dev= 0.26% S= 8.14 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.64
 isnewts> transition state is the same as number        2 energy=     -285.5737747699
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     189.12    
 decide> The unconnected minima in the chain and their distances are:
     8        5.74     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.9180 Dev= 1.04% S= 8.16 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.64
 isnewts> transition state is the same as number        1 energy=     -285.5235651172
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     195.75    
 decide> The unconnected minima in the chain and their distances are:
     2        5.81     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.9394 Dev= 1.02% S= 8.28 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.61
 isnewts> transition state is the same as number        2 energy=     -285.5737747699
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     205.46    
 decide> The unconnected minima in the chain and their distances are:
     8        2.74     5     6        5.48     4     3        2.72     9 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0476 Dev= 0.01% S= 2.74 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     456 steps. Energy=    -287.7276038       time=       0.34
 Minus side of path:                     493 steps. Energy=    -287.7197466       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7276038 0.44580E-01     -287.6830233 0.36723E-01     -287.7197466   2.775   2.736   4.802  16.451
        Known (#5)                                              Known (#8)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8359 Dev= 0.34% S= 7.82 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     500 steps. Energy=    -288.5672088       time=       0.39
 Minus side of path:                     491 steps. Energy=    -288.5181680       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5672088  1.0270         -287.5401983 0.97797         -288.5181680   2.825   2.656  27.721   2.850
        Known (#6)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0239 Dev= 0.01% S= 2.73 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     480 steps. Energy=    -287.6708128       time=       0.36
 Minus side of path:                     471 steps. Energy=    -287.6797387       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6708128 0.35846E-01     -287.6349672 0.44771E-01     -287.6797387   2.762   2.723   4.836  16.336
        Known (#9)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.30    
 decide> The unconnected minima in the chain and their distances are:
    10        4.80     4 
 

 checkpair> Energies of the minima in the pair     4   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4905 Dev= 0.36% S= 7.28 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 11 ...
 Plus  side of path:                     498 steps. Energy=    -287.6797387       time=       0.38
 Minus side of path:                     584 steps. Energy=    -288.5181680       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6797387  2.1562         -285.5235651  2.9946         -288.5181680  11.187   7.076   5.083  15.543
        *NEW* (Placed in 11)                                    Known (#10)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     109.91    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     3 
 

 checkpair> Energies of the minima in the pair     3   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8583 Dev= 0.80% S= 7.29 time= 0.10
 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
 isnewts> transition state is the same as number        1 energy=     -285.5235651171
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     156.21    
 decide> The unconnected minima in the chain and their distances are:
    11        5.39     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0613 Dev= 1.13% S= 7.22 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.53
 isnewts> transition state is the same as number        1 energy=     -285.5235651170
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     213.14    
 decide> The unconnected minima in the chain and their distances are:
     8        5.97     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1413 Dev= 0.79% S= 7.75 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.58
 isnewts> transition state is the same as number        2 energy=     -285.5737747699
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     213.30    
 decide> The unconnected minima in the chain and their distances are:
    11        5.97     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.0435 Dev= 1.67% S= 7.77 time= 0.10
 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
 isnewts> transition state is the same as number        1 energy=     -285.5235651171
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     218.98    
 decide> The unconnected minima in the chain and their distances are:
     5        6.03     9 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1077 Dev= 0.52% S= 7.72 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number        1 energy=     -285.5235651171
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     219.83    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     3 
 

 checkpair> Energies of the minima in the pair     3   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 3_S and 11_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 385 RMS= 0.0284 Dev= 5.14% S= 10.74 time= 2.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.49
 isnewts> transition state is the same as number        1 energy=     -285.5235651171
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     220.61    
 decide> The unconnected minima in the chain and their distances are:
    10        4.80     4 
 

 checkpair> Energies of the minima in the pair     4   10 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_S and 10_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      4.362966876    
 Double-ended search iterations= 385 RMS= 0.0717 Dev= 7.12% S= 9.02 time= 2.48
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   0.97
 isnewts> transition state is the same as number       11 energy=     -285.5235651171
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     503 steps. Energy=    -287.6797387       time=       0.39
 Minus side of path:                     571 steps. Energy=    -288.5181680       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.6797387  2.1562         -285.5235651  2.9946         -288.5181680  11.188   7.076   5.094  15.509
        Known (#11)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     278.77    
 decide> The unconnected minima in the chain and their distances are:
     5        6.53     7 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6587 Dev= 0.55% S= 8.16 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.64
 isnewts> transition state is the same as number        1 energy=     -285.5235651171
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     312.41    
 decide> The unconnected minima in the chain and their distances are:
    11        5.39     9 
 

 tryconnect> 420-iteration DNEB run for minima 9_S and 11_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 420 RMS= 0.4021 Dev= 7.04% S= 14.84 time= 2.71
 Following    2 images are candidates for TS:    4    7  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=   2.22

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     584 steps. Energy=    -294.2727665       time=       0.50
 Minus side of path:                     530 steps. Energy=    -287.3238756       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.2727665  9.2901         -284.9826482  2.3412         -287.3238756   8.959   6.962   8.252   9.574
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     522 steps. Energy=    -288.5181680       time=       0.41
 Minus side of path:                     884 steps. Energy=    -293.6684372       time=       0.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5181680  2.8233         -285.6948669  7.9736         -293.6684372  21.025  17.420   3.028  26.086
        Known (#4)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     327.56    
 decide> The unconnected minima in the chain and their distances are:
     5        5.47     3 
 

 tryconnect> 420-iteration DNEB run for minima 3_S and 5_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0339 Dev= 4.60% S= 13.80 time= 2.71
 Following    4 images are candidates for TS:    3    7    9   11  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         10
 DNEB run yielded 4 true transition state(s) time=   1.87
 isnewts> transition state is the same as number        1 energy=     -285.5235651171
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     464 steps. Energy=    -287.7267714       time=       0.35
 Minus side of path:                     525 steps. Energy=    -288.5181680       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7267714 0.11432         -287.6124553 0.90571         -288.5181680   7.431   6.953   7.344  10.758
        *NEW* (Placed in 15)                                    Known (#4)
 Unconnected minimum 15 found its way to S set.

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     486 steps. Energy=    -287.7267714       time=       0.37
 Minus side of path:                     478 steps. Energy=    -287.7753581       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7267714 0.97889         -286.7478837  1.0275         -287.7753581   2.819   2.649  27.508   2.872
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     456 steps. Energy=    -287.7276038       time=       0.34
 Minus side of path:                     472 steps. Energy=    -287.7753581       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7276038 0.28745E-01     -287.6988590 0.76499E-01     -287.7753581   3.610   3.561   3.353  23.564
        Known (#5)                                              Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -286.3302228 0.17266E-02    -286.3284962  1.2917        -287.6202194   5.187   5.111   7.412  10.659
   7     -287.6202194 0.11870E-01    -287.6083493 0.62464E-01    -287.6708128   1.856   1.844  14.031   5.630
  10     -287.6708128 0.35846E-01    -287.6349672 0.44771E-01    -287.6797387   2.762   2.723   4.836  16.336
   1     -287.6797387  2.1562        -285.5235651  2.9946        -288.5181680  11.187   7.076   5.079  15.554
  15     -288.5181680 0.90571        -287.6124553 0.11432        -287.7267714   7.431   6.953   7.344  10.758
  16     -287.7267714 0.97889        -286.7478837  1.0275        -287.7753581   2.819   2.649  27.508   2.872
  17     -287.7753581 0.76499E-01    -287.6988590 0.28745E-01    -287.7276038   3.610   3.561   3.353  23.564
   8     -287.7276038 0.44580E-01    -287.6830233 0.36723E-01    -287.7197466   2.775   2.736   4.802  16.451
   5     -287.7197466 0.62562E-01    -287.6571846 0.11891E-01    -287.6690758   1.854   1.842  14.127   5.592

 Number of TS in the path       =      9
 Number of cycles               =     19

 Elapsed time=                                46.01
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             54296 time=          27.38 %= 59.5
 OPTIM> # of energy+gradient+Hessian calls=       696 time=           0.70 %=  1.5
