
 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)@comp32.ch.
                 Created on  5/28/12 at 12: 9:47 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -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      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4549 Dev= 1.37% S= 22.57 time= 0.50
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     561 steps. Energy=    -288.2746819       time=       0.45
 Minus side of path:                     535 steps. Energy=    -290.7813238       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.2746819  4.2620         -284.0126381  6.7687         -290.7813238  12.278   6.938  13.386   5.902
        *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=     5219.5    
 decide> The unconnected minima in the chain and their distances are:
     2       17.22     4     4        4.79     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 1.0365 Dev= 0.76% S= 20.41 time= 0.50
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.46

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     527 steps. Energy=    -286.6669664       time=       0.41
 Minus side of path:                     528 steps. Energy=    -286.7682045       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.6669664 0.70722         -285.9597466 0.80846         -286.7682045   5.960   5.235   9.039   8.740
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    4 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4620 Dev= 0.40% S= 7.27 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     546 steps. Energy=    -290.7813238       time=       0.44
 Minus side of path:                     524 steps. Energy=    -290.7813238       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.7813238  4.9354         -285.8459007  4.9354         -290.7813238   8.198   4.914  18.090   4.367
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5479.0    
 decide> The unconnected minima in the chain and their distances are:
     2       17.63     3 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.4713 Dev= 0.92% S= 21.21 time= 0.50
 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=  10.39
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     10219.    
 decide> The unconnected minima in the chain and their distances are:
     2       17.22     4 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 4_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.1778 Dev= 5.16% S= 33.84 time= 10.00
 Following    3 images are candidates for TS:    3    7   15  
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         25
 DNEB run yielded 3 true transition state(s) time=   2.40

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     652 steps. Energy=    -293.2135762       time=       0.58
 Minus side of path:                     627 steps. Energy=    -291.2892271       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2135762  3.8688         -289.3447945  1.9444         -291.2892271  26.040  18.589   4.273  18.487
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     489 steps. Energy=    -291.2516844       time=       0.39
 Minus side of path:                     499 steps. Energy=    -291.2892271       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.2516844 0.23909         -291.0125950 0.27663         -291.2892271   5.734   5.513   7.978   9.902
        *NEW* (Placed in 9)                                     Known (#8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     512 steps. Energy=    -286.3998681       time=       0.41
 Minus side of path:                     837 steps. Energy=    -289.2624370       time=       0.81

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3998681  2.1960         -284.2038325  5.0586         -289.2624370  16.347  14.313   1.984  39.821
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2203.2    
 decide> The unconnected minima in the chain and their distances are:
     2       12.75    10    11        5.09     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8091 Dev= 0.41% S= 14.45 time= 0.20
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=   1.97

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     484 steps. Energy=    -293.1799478       time=       0.39
 Minus side of path:                     498 steps. Energy=    -293.2135762       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1799478 0.53405         -292.6459004 0.56768         -293.2135762   3.302   3.081   2.028  38.956
        *NEW* (Placed in 12)                                    Known (#7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     500 steps. Energy=    -286.3998681       time=       0.40
 Minus side of path:                     585 steps. Energy=    -294.4042368       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3998681 0.16971         -286.2301608  8.1741         -294.4042368   8.878   8.579   4.095  19.291
        Known (#10)                                             *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      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0967 Dev= 0.04% S= 5.16 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     513 steps. Energy=    -289.2624370       time=       0.43
 Minus side of path:                     533 steps. Energy=    -290.7813238       time=       0.46

         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  12.333   6.406
        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      6 steps with      2 missing connections, weight=     2385.2    
 decide> The unconnected minima in the chain and their distances are:
     2       11.96     8     8        8.77    13 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6012 Dev= 0.18% S= 14.33 time= 0.22
 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 10 ...
 Plus  side of path:                     522 steps. Energy=    -291.0773929       time=       0.41
 Minus side of path:                     515 steps. Energy=    -290.5396292       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0773929  1.7617         -289.3156532  1.2240         -290.5396292  11.106   9.829  10.381   7.610
        Known (#2)                                              *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.6420 Dev= 0.95% S= 9.78 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number        5 energy=     -291.0125949650
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     505 steps. Energy=    -291.2892271       time=       0.40
 Minus side of path:                     501 steps. Energy=    -291.2516844       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.2892271 0.27663         -291.0125950 0.23909         -291.2516844   5.734   5.513   7.973   9.908
        Known (#8)                                              Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1108.9    
 decide> The unconnected minima in the chain and their distances are:
    14       10.35    10 
 

 tryconnect> 105-iteration DNEB run for minima 10_S and 14_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5841 Dev= 0.81% S= 12.05 time= 0.20
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        145
 Converged to TS (number of iterations):         28
 DNEB run yielded 2 true transition state(s) time=   3.17
 isnewts> transition state is the same as number        8 energy=     -286.2301607833
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     584 steps. Energy=    -294.4042368       time=       0.49
 Minus side of path:                     510 steps. Energy=    -286.3998681       time=       0.41

         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   4.121  19.169
        Known (#13)                                             Known (#10)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     503 steps. Energy=    -290.8228481       time=       0.40
 Minus side of path:                     502 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  37.299
        *NEW* (Placed in 15)                                    Known (#14)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     856.57    
 decide> The unconnected minima in the chain and their distances are:
    15        9.50    10 
 

 tryconnect> 70-iteration DNEB run for minima 10_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8100 Dev= 0.57% S= 10.40 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   1.21

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     498 steps. Energy=    -285.5619098       time=       0.39
 Minus side of path:                     573 steps. Energy=    -290.8228481       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -285.5619098 0.79232         -284.7695875  6.0533         -290.8228481   9.601   8.969   1.987  39.764
        *NEW* (Placed in 16)                                    Known (#15)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     987.01    
 decide> The unconnected minima in the chain and their distances are:
    15        9.96    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1143 Dev= 0.96% S= 11.06 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     473 steps. Energy=    -290.8228481       time=       0.37
 Minus side of path:                     545 steps. Energy=    -291.2892271       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8228481 0.16061E-03     -290.8226875 0.46654         -291.2892271   4.443   4.405  16.973   4.654
        Known (#15)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     1254.5    
 decide> The unconnected minima in the chain and their distances are:
     9       10.79    13 
 

 tryconnect> 105-iteration DNEB run for minima 9_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4521 Dev= 0.92% S= 12.01 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   1.65

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     492 steps. Energy=    -292.5125816       time=       0.38
 Minus side of path:                     496 steps. Energy=    -294.3076494       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5125816  4.1237         -288.3888965  5.9188         -294.3076494  16.753  15.745   2.886  27.374
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     852.66    
 decide> The unconnected minima in the chain and their distances are:
     9        8.83    18    18        5.48    13 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 4.1354 Dev= 1.31% S= 9.91 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     513 steps. Energy=    -291.0119509       time=       0.40
 Minus side of path:                     493 steps. Energy=    -291.2516844       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0119509 0.11718         -290.8947718 0.35691         -291.2516844   3.338   3.184   2.379  33.214
        *NEW* (Placed in 19)                                    Known (#9)
 Unconnected minimum 19 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 13_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1835 Dev= 0.29% S= 5.60 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     467 steps. Energy=    -294.3076494       time=       0.37
 Minus side of path:                     470 steps. Energy=    -294.4042368       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3076494 0.20678         -294.1008719 0.30336         -294.4042368   5.684   5.478   7.806  10.120
        Known (#18)                                             Known (#13)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     979.01    
 decide> The unconnected minima in the chain and their distances are:
     8        9.93    18 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8390 Dev= 1.00% S= 10.95 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number        5 energy=     -291.0125949649
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 19 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1297.1    
 decide> The unconnected minima in the chain and their distances are:
    15       10.91    18 
 

 tryconnect> 105-iteration DNEB run for minima 15_F and 18_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3520 Dev= 1.13% S= 12.22 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         99
 DNEB run yielded 1 true transition state(s) time=   1.57
 isnewts> transition state is the same as number       16 energy=     -288.3888964920
 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:                     491 steps. Energy=    -292.5125816       time=       0.38
 Minus side of path:                     525 steps. Energy=    -294.3076494       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5125816  4.1237         -288.3888965  5.9188         -294.3076494  16.756  15.751   2.888  27.352
        Known (#17)                                             Known (#18)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 19 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1312.2    
 decide> The unconnected minima in the chain and their distances are:
     8       10.95    10 
 

 tryconnect> 105-iteration DNEB run for minima 8_F and 10_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.1327 Dev= 0.79% S= 12.80 time= 0.20
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         40
 Converged to TS (number of iterations):        157
 DNEB run yielded 2 true transition state(s) time=   3.69
 isnewts> transition state is the same as number       15 energy=     -290.8226875258
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     419 steps. Energy=    -290.8228481       time=       0.31
 Minus side of path:                     523 steps. Energy=    -291.2892271       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8228481 0.16061E-03     -290.8226875 0.46654         -291.2892271   4.443   4.405  17.026   4.640
        Known (#15)                                             Known (#8)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     583 steps. Energy=    -287.7194234       time=       0.51
 Minus side of path:                     676 steps. Energy=    -294.4042368       time=       0.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.7194234  8.4878         -279.2316716  15.173         -294.4042368  25.382  22.341   2.588  30.521
        *NEW* (Placed in 20)                                    Known (#13)
 Unconnected minimum 20 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1312.5    
 decide> The unconnected minima in the chain and their distances are:
    16       10.95    10 
 

 tryconnect> 105-iteration DNEB run for minima 10_S and 16_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.5104 Dev= 0.85% S= 12.40 time= 0.21
 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=   6.90
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     1328.4    
 decide> The unconnected minima in the chain and their distances are:
    19       10.99    18 
 

 tryconnect> 105-iteration DNEB run for minima 18_S and 19_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.4879 Dev= 0.99% S= 12.33 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   1.19

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     516 steps. Energy=    -294.3076494       time=       0.42
 Minus side of path:                     494 steps. Energy=    -292.5125816       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3076494  5.8024         -288.5052734  4.0073         -292.5125816  16.423  15.744   2.886  27.376
        Known (#18)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     1349.8    
 decide> The unconnected minima in the chain and their distances are:
     8        8.77    13 
 

 tryconnect> 700-iteration DNEB run for minima 8_F and 13_S using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      32.25099944    
 Double-ended search iterations= 700 RMS= 0.2668 Dev= 3.74% S= 10.92 time= 7.80
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     534 steps. Energy=    -291.2892271       time=       0.43
 Minus side of path:                     511 steps. Energy=    -294.4042368       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.2892271  9.5567         -281.7325563  12.672         -294.4042368  11.318   8.779  14.508   5.445
        Known (#8)                                              Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -290.7813238  4.9354        -285.8459007  4.9354        -290.7813238   8.198   4.914  18.090   4.367
   9     -290.7813238  1.7589        -289.0223898 0.24005        -289.2624370   5.336   5.090  12.333   6.406
   6     -289.2624370  5.0586        -284.2038325  2.1960        -286.3998681  16.347  14.313   1.984  39.821
   8     -286.3998681 0.16971        -286.2301608  8.1741        -294.4042368   8.878   8.579   4.095  19.291
  23     -294.4042368  12.672        -281.7325563  9.5567        -291.2892271  11.318   8.779  14.508   5.445
  15     -291.2892271 0.46654        -290.8226875 0.16061E-03    -290.8228481   4.443   4.405  16.973   4.654
  13     -290.8228481 0.36164        -290.4612066 0.78423E-01    -290.5396292   2.865   2.719   2.118  37.299
  10     -290.5396292  1.2240        -289.3156532  1.7617        -291.0773929  11.106   9.829  10.381   7.610

 Number of TS in the path       =      8
 Number of cycles               =     17

 Elapsed time=                                86.72
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             83288 time=          43.66 %= 50.3
 OPTIM> # of energy+gradient+Hessian calls=      1814 time=           1.94 %=  2.2
