
 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: 3:18 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=    -290.7813238     RMS force=    0.8436273478E-06
 OPTIM> Final energy  =    -291.0773929     RMS force=    0.9188460338E-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=     5648.4    
 decide> The unconnected minima in the chain and their distances are:
     2       17.81     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 199 RMS= 17.2581 Dev= 31.98% S= 30.16 time= 0.54
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   0.98

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     538 steps. Energy=    -288.7559699       time=       0.43
 Minus side of path:                     589 steps. Energy=    -288.4718788       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.7559699  3.6000         -285.1559345  3.3159         -288.4718788  13.868   9.515   4.262  18.535
        *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=     4895.8    
 decide> The unconnected minima in the chain and their distances are:
     2       16.53     3     4        7.22     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      35.55672688    
 Double-ended search iterations= 191 RMS= 3.9641 Dev= 0.92% S= 17.95 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         98
 DNEB run yielded 1 true transition state(s) time=   1.64

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     810 steps. Energy=    -288.5143927       time=       0.77
 Minus side of path:                     540 steps. Energy=    -286.1086897       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5143927  3.4438         -285.0706376  1.0381         -286.1086897  14.548  12.685   4.501  17.552
        *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 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.8392 Dev= 0.51% S= 7.61 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     527 steps. Energy=    -289.2624370       time=       0.42
 Minus side of path:                     523 steps. Energy=    -288.4718788       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2624370  4.6755         -284.5869698  3.8849         -288.4718788   7.525   6.085  12.013   6.576
        *NEW* (Placed in 7)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     7469.4    
 decide> The unconnected minima in the chain and their distances are:
     2       19.43     7     7        5.09     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 175 RMS= 17.6923 Dev= 30.36% S= 35.73 time= 0.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.11

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     555 steps. Energy=    -290.6277441       time=       0.45
 Minus side of path:                     632 steps. Energy=    -287.5524702       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.6277441  6.7885         -283.8392771  3.7132         -287.5524702  13.990   8.404   5.766  13.701
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 5.9478 Dev= 4.31% S= 5.20 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     509 steps. Energy=    -289.2624370       time=       0.40
 Minus side of path:                     526 steps. Energy=    -290.7813238       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2624370 0.24005         -289.0223898  1.7589         -290.7813238   5.336   5.090  12.332   6.406
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3730.6    
 decide> The unconnected minima in the chain and their distances are:
     2       15.07     8     9        6.75     3 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 10.1104 Dev= 40.92% S= 21.63 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.09

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     558 steps. Energy=    -288.2746819       time=       0.45
 Minus side of path:                     552 steps. Energy=    -288.4718788       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2746819  3.1745         -285.1001993  3.3717         -288.4718788  13.427   7.725   7.639  10.342
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5043 Dev= 1.60% S= 7.32 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     525 steps. Energy=    -287.4601915       time=       0.41
 Minus side of path:                     520 steps. Energy=    -288.7559699       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.4601915 0.30177         -287.1584230  1.5975         -288.7559699   5.935   4.955  20.745   3.808
        *NEW* (Placed in 12)                                    Known (#3)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     4127.4    
 decide> The unconnected minima in the chain and their distances are:
     2       15.90     9     9        4.75    12 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 140 RMS= 3.1699 Dev= 0.43% S= 17.86 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.08

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     763 steps. Energy=    -293.2135762       time=       0.72
 Minus side of path:                     710 steps. Energy=    -287.6982703       time=       0.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762  11.043         -282.1709905  5.5273         -287.6982703  37.157  31.234   2.234  35.366
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.0826 Dev= 0.46% S= 4.77 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     499 steps. Energy=    -287.5283222       time=       0.38
 Minus side of path:                     494 steps. Energy=    -287.4601915       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.5283222 0.40347         -287.1248487 0.33534         -287.4601915   4.641   4.623   3.449  22.908
        *NEW* (Placed in 15)                                    Known (#12)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     3946.1    
 decide> The unconnected minima in the chain and their distances are:
     2       15.80    15 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 15_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 140 RMS= 3.0385 Dev= 1.23% S= 17.51 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        238
 DNEB run yielded 1 true transition state(s) time=   6.36

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     543 steps. Energy=    -293.2135762       time=       0.46
 Minus side of path:                     490 steps. Energy=    -288.4010902       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762  5.0980         -288.1155592 0.28553         -288.4010902  12.014  11.229   2.372  33.303
        Known (#13)                                             *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     5495.3    
 decide> The unconnected minima in the chain and their distances are:
     2       17.65    12 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 12_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 262 RMS= 2.3192 Dev= 0.55% S= 19.43 time= 0.72
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     543 steps. Energy=    -290.8228481       time=       0.44
 Minus side of path:                     622 steps. Energy=    -294.4042368       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8228481  11.038         -279.7851383  14.619         -294.4042368  13.952   9.963  10.558   7.482
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     3021.4    
 decide> The unconnected minima in the chain and their distances are:
     2       10.29    17    18       12.45     3 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 17_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 105 RMS= 0.7889 Dev= 1.26% S= 10.78 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     530 steps. Energy=    -290.5396292       time=       0.42
 Minus side of path:                     507 steps. Energy=    -291.0773929       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5396292  1.2240         -289.3156532  1.7617         -291.0773929  11.106   9.829  10.377   7.613
        *NEW* (Placed in 19)                                    Known (#2)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 18_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 3.3686 Dev= 2.02% S= 13.75 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     571 steps. Energy=    -294.4042368       time=       0.48
 Minus side of path:                     502 steps. Energy=    -286.3998681       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4042368  8.1741         -286.2301608 0.16971         -286.3998681   8.877   8.578   4.113  19.209
        Known (#18)                                             *NEW* (Placed in 20)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 20 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1397.3    
 decide> The unconnected minima in the chain and their distances are:
    19        2.72    17    20       11.13     3 
 

 tryconnect> 70-iteration DNEB run for minima 17_U and 19_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0949 Dev= 0.32% S= 2.73 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     517 steps. Energy=    -290.8228481       time=       0.41
 Minus side of path:                     493 steps. Energy=    -290.5396292       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8228481 0.36164         -290.4612066 0.78423E-01     -290.5396292   2.865   2.719   2.118  37.296
        Known (#17)                                             Known (#19)
 Unconnected minimum 17 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 20_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 2.3265 Dev= 10.17% S= 11.74 time= 0.18
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     506 steps. Energy=    -286.3998681       time=       0.40
 Minus side of path:                     578 steps. Energy=    -288.4718788       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3998681 0.59181         -285.8080595  2.6638         -288.4718788  14.934  14.508   2.388  33.077
        Known (#20)                                             Known (#11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 20 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     110.20    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     4 
 

 checkpair> Energies of the minima in the pair     4   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8858 Dev= 0.30% S= 7.29 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        146
 DNEB run yielded 1 true transition state(s) time=   2.99

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     720 steps. Energy=    -288.4718788       time=       0.65
 Minus side of path:                     526 steps. Energy=    -283.9556906       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.4718788  8.2006         -280.2712738  3.6844         -283.9556906  30.997  29.771   3.037  26.009
        Known (#11)                                             *NEW* (Placed in 21)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     220.39    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     4 
 

 checkpair> Energies of the minima in the pair     4   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_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     0.3450947594    
 Double-ended search iterations= 385 RMS= 0.0224 Dev= 4.34% S= 11.98 time= 2.47
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     546 steps. Energy=    -288.4718788       time=       0.44
 Minus side of path:                     550 steps. Energy=    -288.4718788       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.4718788  3.7708         -284.7011130  3.7708         -288.4718788   9.702   4.904  18.261   4.326
        Known (#4)                                              Known (#11)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -290.7813238  1.7589        -289.0223898 0.24005        -289.2624370   5.336   5.090  12.332   6.406
   3     -289.2624370  4.6755        -284.5869698  3.8849        -288.4718788   7.525   6.085  12.013   6.576
  17     -288.4718788  3.7708        -284.7011130  3.7708        -288.4718788   9.702   4.904  18.261   4.326
  15     -288.4718788  2.6638        -285.8080595 0.59181        -286.3998681  14.934  14.508   2.388  33.077
  13     -286.3998681 0.16971        -286.2301608  8.1741        -294.4042368   8.877   8.578   4.113  19.209
  11     -294.4042368  14.619        -279.7851383  11.038        -290.8228481  13.952   9.963  10.558   7.482
  14     -290.8228481 0.36164        -290.4612066 0.78423E-01    -290.5396292   2.865   2.719   2.118  37.296
  12     -290.5396292  1.2240        -289.3156532  1.7617        -291.0773929  11.106   9.829  10.377   7.613

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

 Elapsed time=                                46.26
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             43418 time=          22.54 %= 48.7
 OPTIM> # of energy+gradient+Hessian calls=       955 time=           1.01 %=  2.2
