
 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 11:36:44 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=    -294.8344107     RMS force=    0.9125896110E-06
 OPTIM> Final energy  =    -297.2194557     RMS force=    0.8627361256E-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=     905.18    
 decide> The unconnected minima in the chain and their distances are:
     2        9.67     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      17.95856326    
 Double-ended search iterations= 70 RMS= 4.6934 Dev= 5.43% S= 11.58 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     526 steps. Energy=    -293.7064217       time=       0.47
 Minus side of path:                     501 steps. Energy=    -295.1373962       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7064217  1.1270         -292.5794520  2.5579         -295.1373962   8.524   7.290   4.297  18.383
        *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=     469.03    
 decide> The unconnected minima in the chain and their distances are:
     2        6.33     4     4        5.99     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.3229 Dev= 1.43% S= 6.37 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=   0.50

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     448 steps. Energy=    -297.2194557       time=       0.36
 Minus side of path:                     465 steps. Energy=    -295.1373962       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.2194557  3.3288         -293.8906889  1.2467         -295.1373962   6.586   6.336   6.026  13.110
        Known (#2)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 2.0383 Dev= 1.25% S= 8.29 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        186
 DNEB run yielded 1 true transition state(s) time=   3.19

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     508 steps. Energy=    -291.7936738       time=       0.41
 Minus side of path:                     668 steps. Energy=    -294.4626767       time=       0.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7936738 0.59218         -291.2014956  3.2612         -294.4626767  14.937  13.636   2.669  29.595
        *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      2 steps with      1 missing connections, weight=     429.61    
 decide> The unconnected minima in the chain and their distances are:
     4        5.99     1 
 

 tryconnect> 455-iteration DNEB run for minima 1_S and 4_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 455 RMS= 0.8247 Dev= 3.94% S= 11.22 time= 3.49
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     537 steps. Energy=    -293.7064217       time=       0.45
 Minus side of path:                     518 steps. Energy=    -292.7912297       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7064217  4.0487         -289.6577085  3.1335         -292.7912297  13.364  12.300   5.573  14.176
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     475.59    
 decide> The unconnected minima in the chain and their distances are:
     3        4.80     7     8        7.15     1 
 

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

 tryconnect> 70-iteration DNEB run for minima 3_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7555 Dev= 1.37% S= 7.63 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     541 steps. Energy=    -293.7064217       time=       0.46
 Minus side of path:                     559 steps. Energy=    -295.1373962       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7064217  5.0947         -288.6116849  6.5257         -295.1373962  12.233   8.655   8.111   9.740
        Known (#7)                                              Known (#4)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.6722 Dev= 2.63% S= 7.46 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     493 steps. Energy=    -292.7912297       time=       0.41
 Minus side of path:                     525 steps. Energy=    -295.3583276       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.7912297  1.5960         -291.1952760  4.1631         -295.3583276   8.217   6.222   4.871  16.219
        Known (#8)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     537.09    
 decide> The unconnected minima in the chain and their distances are:
     4        6.77     6     6        6.09     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 107 RMS= 10.2069 Dev= 4.23% S= 9.60 time= 0.13
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        191
 DNEB run yielded 1 true transition state(s) time=   3.50

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     503 steps. Energy=    -291.7936738       time=       0.40
 Minus side of path:                     664 steps. Energy=    -294.4626767       time=       0.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7936738 0.59218         -291.2014956  3.2612         -294.4626767  14.937  13.637   2.675  29.538
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 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      19.79931599    
 Double-ended search iterations= 85 RMS= 7.4050 Dev= 66.86% S= 6.92 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

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     494 steps. Energy=    -295.1373962       time=       0.41
 Minus side of path:                     395 steps. Energy=    -294.4626767       time=       0.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.1373962 0.67575         -294.4616470 0.10296E-02     -294.4626767   4.833   4.788   8.448   9.351
        *NEW* (Placed in 12)                                    Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     156.80    
 decide> The unconnected minima in the chain and their distances are:
     4        4.80    12    12        3.60     1 
 

 checkpair> Energies of the minima in the pair     4   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.5886 Dev= 3.10% S= 7.51 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.87
 isnewts> transition state is the same as number        5 energy=     -288.6116849193
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     559 steps. Energy=    -295.1373962       time=       0.48
 Minus side of path:                     547 steps. Energy=    -293.7064217       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.1373962  6.5257         -288.6116849  5.0947         -293.7064217  12.265   8.722   7.324  10.786
        Known (#4)                                              Known (#7)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1258 Dev= 0.24% S= 3.62 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     449 steps. Energy=    -295.1373962       time=       0.36
 Minus side of path:                     448 steps. Energy=    -294.8344107       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.1373962 0.55407         -294.5833243 0.25109         -294.8344107   3.688   3.598   7.499  10.535
        Known (#12)                                             Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     219.89    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79    11    11        4.80     6 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 80 RMS= 9.1000 Dev= 58.69% S= 9.90 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     401 steps. Energy=    -294.4626767       time=       0.31
 Minus side of path:                     497 steps. Energy=    -295.1373962       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4626767 0.10296E-02     -294.4616470 0.67575         -295.1373962   4.833   4.788   8.446   9.353
        Known (#11)                                             Known (#4)
 Unconnected minimum 11 found its way to F set.

 checkpair> Energies of the minima in the pair     6   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9842 Dev= 1.15% S= 7.38 time= 0.08
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   5.10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     110.28    
 decide> The unconnected minima in the chain and their distances are:
    10        4.80     5 
 

 checkpair> Energies of the minima in the pair     5   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7789 Dev= 0.53% S= 7.29 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   1.13

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     501 steps. Energy=    -291.1481338       time=       0.40
 Minus side of path:                     512 steps. Energy=    -288.6184900       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1481338  3.9792         -287.1689164  1.4496         -288.6184900   4.170   3.907  15.927   4.960
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     220.49    
 decide> The unconnected minima in the chain and their distances are:
     4        4.80    12 
 

 checkpair> Energies of the minima in the pair     4   12 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_F and 12_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      2.678483190    
 Double-ended search iterations= 385 RMS= 0.1066 Dev= 2.99% S= 12.44 time= 2.71
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number        5 energy=     -288.6116849193
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     220.50    
 decide> The unconnected minima in the chain and their distances are:
    11        4.80     6 
 

 checkpair> Energies of the minima in the pair     6   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 6_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      1.812902854    
 Double-ended search iterations= 385 RMS= 1.1763 Dev= 2.51% S= 13.40 time= 2.69
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     551 steps. Energy=    -293.0849937       time=       0.46
 Minus side of path:                     581 steps. Energy=    -294.4626767       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0849937  5.1187         -287.9662485  6.4964         -294.4626767  12.401   8.884   7.931   9.961
        *NEW* (Placed in 15)                                    Known (#11)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     220.56    
 decide> The unconnected minima in the chain and their distances are:
    10        4.80     5 
 

 checkpair> Energies of the minima in the pair     5   10 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 5_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      1.009492144    
 Double-ended search iterations= 385 RMS= 0.0283 Dev= 5.15% S= 9.25 time= 2.56
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.99
 isnewts> transition state is the same as number       12 energy=     -287.1689163672
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     530 steps. Energy=    -291.1481338       time=       0.44
 Minus side of path:                     526 steps. Energy=    -288.6184900       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1481338  3.9792         -287.1689164  1.4496         -288.6184900   4.170   3.907  15.906   4.967
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     260.32    
 decide> The unconnected minima in the chain and their distances are:
    10        3.59    13    13        5.98     5 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.2955 Dev= 0.84% S= 3.66 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     498 steps. Energy=    -291.7936738       time=       0.40
 Minus side of path:                     528 steps. Energy=    -291.1481338       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7936738  1.1909         -290.6027636 0.54537         -291.1481338   6.122   3.588   4.562  17.317
        Known (#10)                                             Known (#13)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 1.7970 Dev= 0.98% S= 7.92 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     519 steps. Energy=    -291.1481338       time=       0.43
 Minus side of path:                     519 steps. Energy=    -288.6184900       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1481338  3.9792         -287.1689164  1.4496         -288.6184900   4.170   3.907  15.927   4.960
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     156.27    
 decide> The unconnected minima in the chain and their distances are:
    14        4.79    17    16        3.59     5 
 

 checkpair> Energies of the minima in the pair    14   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 14_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7332 Dev= 1.00% S= 7.39 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   1.77

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     516 steps. Energy=    -291.1481338       time=       0.41
 Minus side of path:                     517 steps. Energy=    -291.9016819       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1481338  2.8535         -288.2946247  3.6071         -291.9016819  16.394  15.736   2.864  27.579
        Known (#16)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.4514 Dev= 1.13% S= 3.66 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     515 steps. Energy=    -291.7936738       time=       0.41
 Minus side of path:                     513 steps. Energy=    -291.1481338       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7936738  1.1909         -290.6027636 0.54537         -291.1481338   6.122   3.588   4.562  17.318
        Known (#5)                                              Known (#16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.18    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    16 
 

 checkpair> Energies of the minima in the pair    13   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 2.3958 Dev= 1.99% S= 7.33 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number       16 energy=     -287.1689163672
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     533 steps. Energy=    -291.1481338       time=       0.44
 Minus side of path:                     526 steps. Energy=    -288.6184900       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1481338  3.9792         -287.1689164  1.4496         -288.6184900   4.170   3.907  15.913   4.964
        Known (#16)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     173.31    
 decide> The unconnected minima in the chain and their distances are:
    14        5.58    16 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 2.3040 Dev= 2.00% S= 6.59 time= 0.08
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     531 steps. Energy=    -288.6184900       time=       0.43
 Minus side of path:                     527 steps. Energy=    -291.1481338       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6184900 0.51038         -288.1081079  3.0400         -291.1481338   7.922   5.585  11.639   6.788
        Known (#14)                                             Known (#16)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -294.8344107 0.25109        -294.5833243 0.55407        -295.1373962   3.688   3.598   7.499  10.535
   8     -295.1373962 0.67575        -294.4616470 0.10296E-02    -294.4626767   4.833   4.788   8.448   9.351
   3     -294.4626767  3.2612        -291.2014956 0.59218        -291.7936738  14.937  13.636   2.669  29.595
  18     -291.7936738  1.1909        -290.6027636 0.54537        -291.1481338   6.122   3.588   4.562  17.318
  20     -291.1481338  3.0400        -288.1081079 0.51038        -288.6184900   7.922   5.585  11.639   6.788
  12     -288.6184900  1.4496        -287.1689164  3.9792        -291.1481338   4.170   3.907  15.927   4.960
  15     -291.1481338 0.54537        -290.6027636  1.1909        -291.7936738   6.122   3.588   4.562  17.317
   7     -291.7936738 0.59218        -291.2014956  3.2612        -294.4626767  14.937  13.637   2.675  29.538
  11     -294.4626767 0.10296E-02    -294.4616470 0.67575        -295.1373962   4.833   4.788   8.446   9.353
   2     -295.1373962  1.2467        -293.8906889  3.3288        -297.2194557   6.586   6.336   6.026  13.110

 Number of TS in the path       =     10
 Number of cycles               =     15

 Elapsed time=                                59.17
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             58331 time=          31.80 %= 53.7
 OPTIM> # of energy+gradient+Hessian calls=      1272 time=           1.46 %=  2.5
