
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp33.ch.
                 Created on  5/28/12 at 12: 2:30 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=    -293.9148780     RMS force=    0.6529224395E-06
 OPTIM> Final energy  =    -297.3253153     RMS force=    0.8415772627E-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=     1883.5    
 decide> The unconnected minima in the chain and their distances are:
     2       12.35     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 746 RMS= 24.2038 Dev= 1.24% S= 13.85 time= 1.26
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     526 steps. Energy=    -293.9806322       time=       0.41
 Minus side of path:                     539 steps. Energy=    -300.0927214       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9806322  2.2627         -291.7178974  8.3748         -300.0927214  13.300  11.624   4.296  18.391
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     715.09    
 decide> The unconnected minima in the chain and their distances are:
     2        8.86     4     3        2.69     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 88 RMS= 20.9493 Dev= 37.69% S= 33.33 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   1.89

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     537 steps. Energy=    -294.0873171       time=       0.44
 Minus side of path:                     532 steps. Energy=    -295.0012926       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0873171  1.1439         -292.9434576  2.0578         -295.0012926  17.595  16.124   1.743  45.324
        *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      19.79931599    
 Double-ended search iterations= 70 RMS= 5.6225 Dev= 47.68% S= 6.38 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.14

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     558 steps. Energy=    -293.9806322       time=       0.45
 Minus side of path:                     473 steps. Energy=    -289.0335059       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9806322  4.9991         -288.9814856 0.52020E-01     -289.0335059  16.362  16.209   3.458  22.848
        Known (#3)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     1105.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.07     6     6        6.83     4     3        2.69     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 97 RMS= 18.0041 Dev= 34.64% S= 26.41 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     609 steps. Energy=    -297.4917962       time=       0.50
 Minus side of path:                     531 steps. Energy=    -295.5080076       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4917962  6.4595         -291.0323074  4.4757         -295.5080076  22.039  21.326   2.403  32.877
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.8347 Dev= 1.27% S= 9.23 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     691 steps. Energy=    -294.0873171       time=       0.59
 Minus side of path:                     511 steps. Energy=    -295.7983322       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.0873171  2.3836         -291.7037369  4.0946         -295.7983322  23.343  22.019   2.698  29.281
        Known (#5)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 210 RMS= 0.4524 Dev= 2.46% S= 2.87 time= 0.69
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     515 steps. Energy=    -293.9148780       time=       0.40
 Minus side of path:                     496 steps. Energy=    -293.9806322       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9148780 0.97474         -292.9401408  1.0405         -293.9806322   2.860   2.692  27.763   2.846
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1391.2    
 decide> The unconnected minima in the chain and their distances are:
     2        8.86     4 
 

 tryconnect> 700-iteration DNEB run for minima 2_F and 4_S using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 700 RMS= 0.2056 Dev= 1.54% S= 13.38 time= 7.55
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     594 steps. Energy=    -297.5068749       time=       0.49
 Minus side of path:                     532 steps. Energy=    -293.0977336       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  7.0631         -290.4437278  2.6540         -293.0977336  15.746   8.871   8.094   9.761
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     712.68    
 decide> The unconnected minima in the chain and their distances are:
     2        7.49    11    11        6.64     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 133 RMS= 8.6096 Dev= 21.45% S= 9.62 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     512 steps. Energy=    -297.5068749       time=       0.41
 Minus side of path:                     503 steps. Energy=    -297.3253153       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749 0.33771         -297.1691607 0.15615         -297.3253153   5.933   5.759   7.031  11.236
        Known (#11)                                             *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.8641 Dev= 0.14% S= 6.98 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     513 steps. Energy=    -297.5068749       time=       0.40
 Minus side of path:                     492 steps. Energy=    -300.0927214       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  3.5970         -293.9098341  6.1829         -300.0927214  10.855   6.646   4.582  17.241
        Known (#11)                                             Known (#4)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     110.23    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79    13 
 

 checkpair> Energies of the minima in the pair     2   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6327 Dev= 0.97% S= 7.46 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=   0.89

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     569 steps. Energy=    -295.5080076       time=       0.47
 Minus side of path:                     545 steps. Energy=    -296.9526881       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5080076  2.0401         -293.4679040  3.4848         -296.9526881  10.429   7.612   6.486  12.180
        Known (#9)                                              *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     171.95    
 decide> The unconnected minima in the chain and their distances are:
     2        2.48    14    14        5.39    13 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1348 Dev= 0.79% S= 2.54 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     479 steps. Energy=    -296.9526881       time=       0.37
 Minus side of path:                     528 steps. Energy=    -297.3253153       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881 0.13744         -296.8152469 0.51007         -297.3253153   7.052   2.475  22.029   3.586
        Known (#14)                                             Known (#2)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.1579 Dev= 2.15% S= 7.73 time= 0.08
 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 12 ...
 Plus  side of path:                     538 steps. Energy=    -296.9526881       time=       0.43
 Minus side of path:                     562 steps. Energy=    -295.5080076       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881  3.4848         -293.4679040  2.0401         -295.5080076  10.429   7.611   6.492  12.170
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 16 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     125.41    
 decide> The unconnected minima in the chain and their distances are:
    14        4.79    15    15        2.48    13 
 

 checkpair> Energies of the minima in the pair    14   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 14_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6851 Dev= 0.78% S= 7.52 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number       10 energy=     -293.4679040397
 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:                     549 steps. Energy=    -296.9526881       time=       0.45
 Minus side of path:                     564 steps. Energy=    -295.5080076       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881  3.4848         -293.4679040  2.0401         -295.5080076  10.429   7.612   6.484  12.185
        Known (#14)                                             Known (#9)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1671 Dev= 2.15% S= 2.55 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     534 steps. Energy=    -297.3253153       time=       0.42
 Minus side of path:                     491 steps. Energy=    -296.9526881       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3253153 0.51007         -296.8152469 0.13744         -296.9526881   7.052   2.475  22.023   3.587
        Known (#13)                                             Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.26    
 decide> The unconnected minima in the chain and their distances are:
     9        4.80    16 
 

 checkpair> Energies of the minima in the pair     9   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7939 Dev= 1.19% S= 7.50 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.94
 isnewts> transition state is the same as number       12 energy=     -293.4679040397
 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:                     552 steps. Energy=    -296.9526881       time=       0.44
 Minus side of path:                     559 steps. Energy=    -295.5080076       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881  3.4848         -293.4679040  2.0401         -295.5080076  10.429   7.612   6.469  12.212
        Known (#15)                                             Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     156.79    
 decide> The unconnected minima in the chain and their distances are:
     2        5.39    15 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 7.0620 Dev= 5.32% S= 7.83 time= 0.08
 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
 isnewts> transition state is the same as number       10 energy=     -293.4679040397
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     220.47    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79    13 
 

 checkpair> Energies of the minima in the pair     2   13 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 2_F and 13_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      1.112965089    
 Double-ended search iterations= 385 RMS= 0.2641 Dev= 4.50% S= 15.51 time= 2.49
 Following    3 images are candidates for TS:    1    7   12  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         21
 DNEB run yielded 3 true transition state(s) time=   1.90
 isnewts> transition state is the same as number       11 energy=     -296.8152469180
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       14 energy=     -296.8152469181
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     494 steps. Energy=    -296.9526881       time=       0.38
 Minus side of path:                     517 steps. Energy=    -297.3253153       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881 0.13744         -296.8152469 0.51007         -297.3253153   7.052   2.475  21.999   3.591
        Known (#14)                                             Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     575 steps. Energy=    -296.9526881       time=       0.47
 Minus side of path:                     544 steps. Energy=    -295.5080076       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881  3.4822         -293.4705108  2.0375         -295.5080076  13.796   8.894  10.929   7.229
        Known (#15)                                             Known (#9)

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     532 steps. Energy=    -296.9526881       time=       0.43
 Minus side of path:                     498 steps. Energy=    -296.9526881       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881 0.13744         -296.8152469 0.13744         -296.9526881   6.535   0.001   1.927  40.996
        Known (#15)                                             Known (#15)
 Alternative path found between members of the S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -293.9148780 0.97474        -292.9401408  1.0405        -293.9806322   2.860   2.692  27.763   2.846
   1     -293.9806322  2.2627        -291.7178974  8.3748        -300.0927214  13.300  11.624   4.296  18.391
   9     -300.0927214  6.1829        -293.9098341  3.5970        -297.5068749  10.855   6.646   4.582  17.241
   8     -297.5068749 0.33771        -297.1691607 0.15615        -297.3253153   5.933   5.759   7.031  11.236
  14     -297.3253153 0.51007        -296.8152469 0.13744        -296.9526881   7.052   2.475  22.023   3.587
  17     -296.9526881  3.4822        -293.4705108  2.0375        -295.5080076  13.796   8.894  10.929   7.229
  10     -295.5080076  2.0401        -293.4679040  3.4848        -296.9526881  10.429   7.612   6.486  12.180
  11     -296.9526881 0.13744        -296.8152469 0.51007        -297.3253153   7.052   2.475  22.029   3.586

 Number of TS in the path       =      8
 Number of cycles               =     11

 Elapsed time=                                46.51
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             54474 time=          27.72 %= 59.6
 OPTIM> # of energy+gradient+Hessian calls=       784 time=           0.79 %=  1.7
