
 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 11:34:52 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=    -288.5265628     RMS force=    0.8271454013E-06
 OPTIM> Final energy  =    -291.6371306     RMS force=    0.9655167600E-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=     9742.3    
 decide> The unconnected minima in the chain and their distances are:
     2       21.36     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.4226 Dev= 1.95% S= 25.55 time= 0.68
 Following    3 images are candidates for TS:    1    3    6  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         42
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 2 true transition state(s) time=  15.58

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     522 steps. Energy=    -288.5265628       time=       0.41
 Minus side of path:                     559 steps. Energy=    -289.4758219       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5265628  2.5947         -285.9318428  3.5440         -289.4758219  11.481   8.513   4.032  19.593
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     491 steps. Energy=    -293.9340462       time=       0.37
 Minus side of path:                     523 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.2174         -288.7166404  5.2174         -293.9340462   8.754   4.819  19.472   4.057
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2469.1    
 decide> The unconnected minima in the chain and their distances are:
     2        9.60     5     4       11.65     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4170 Dev= 0.13% S= 10.18 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     507 steps. Energy=    -291.6371306       time=       0.39
 Minus side of path:                     525 steps. Energy=    -291.9949069       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6371306 0.11480         -291.5223275 0.47258         -291.9949069   6.221   5.865  11.408   6.925
        Known (#2)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 3_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3739 Dev= 0.98% S= 12.41 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     483 steps. Energy=    -289.4758219       time=       0.37
 Minus side of path:                     557 steps. Energy=    -293.9362025       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4758219 0.88089E-01     -289.3877330  4.5485         -293.9362025   9.955   9.457   3.214  24.577
        Known (#3)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     780.52    
 decide> The unconnected minima in the chain and their distances are:
     6        7.59     5     4        7.00     7 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.9853 Dev= 0.42% S= 8.12 time= 0.07
 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=   6.72

 tryconnect> 70-iteration DNEB run for minima 4_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6652 Dev= 0.44% S= 7.32 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        236
 DNEB run yielded 1 true transition state(s) time=   5.00

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     528 steps. Energy=    -293.9362025       time=       0.42
 Minus side of path:                     477 steps. Energy=    -290.2507461       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  3.8014         -290.1348023 0.11594         -290.2507461  10.022   9.604   2.035  38.821
        Known (#7)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1192.5    
 decide> The unconnected minima in the chain and their distances are:
     6        8.86     4     5        7.93     7 
 

 tryconnect> 70-iteration DNEB run for minima 4_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.2956 Dev= 1.53% S= 10.68 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     527 steps. Energy=    -291.9949069       time=       0.41
 Minus side of path:                     534 steps. Energy=    -293.9340462       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9949069  2.4091         -289.5857748  4.3483         -293.9340462  11.527   8.901   8.156   9.686
        Known (#6)                                              Known (#4)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5760 Dev= 1.37% S= 8.68 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     604 steps. Energy=    -295.2805367       time=       0.50
 Minus side of path:                     524 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.797  14.663   4.774  16.549
        *NEW* (Placed in 9)                                     Known (#5)
 Unconnected minimum 9 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     686.36    
 decide> The unconnected minima in the chain and their distances are:
     4        7.00     7 
 

 tryconnect> 560-iteration DNEB run for minima 4_F and 7_S using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 560 RMS= 0.0533 Dev= 4.93% S= 9.95 time= 4.71
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     608 steps. Energy=    -295.2805367       time=       0.50
 Minus side of path:                     515 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.797  14.663   4.780  16.529
        *NEW* (Placed in 10)                                    Known (#4)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     580.03    
 decide> The unconnected minima in the chain and their distances are:
    10        8.34     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9161 Dev= 0.20% S= 8.71 time= 0.08
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   6.79
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     860.68    
 decide> The unconnected minima in the chain and their distances are:
     9        9.51     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 2.7942 Dev= 1.27% S= 11.29 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        147
 DNEB run yielded 1 true transition state(s) time=   3.38

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     524 steps. Energy=    -293.9362025       time=       0.41
 Minus side of path:                     592 steps. Energy=    -295.2805367       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  2.4132         -291.5229632  3.7576         -295.2805367  13.316   8.355   5.024  15.723
        *NEW* (Placed in 11)                                    Known (#9)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     110.24    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     7 
 

 checkpair> Energies of the minima in the pair     7   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.0699 Dev= 3.51% S= 7.31 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number        9 energy=     -291.5229631978
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     509 steps. Energy=    -293.9362025       time=       0.39
 Minus side of path:                     593 steps. Energy=    -295.2805367       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  2.4132         -291.5229632  3.7576         -295.2805367  13.317   8.356   5.014  15.754
        Known (#11)                                             Known (#9)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     220.48    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     7 
 

 checkpair> Energies of the minima in the pair     7   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 7_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      5.846792891    
 Double-ended search iterations= 470 RMS= 0.9772 Dev= 4.25% S= 18.84 time= 3.00
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   1.08
 tryconnect> Transition state with energy     -166.3791618     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     330.72    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79     7 
 

 checkpair> Energies of the minima in the pair     7   11 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 7_S and 11_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      21.82874588    
 Double-ended search iterations= 7001 RMS= 0.6471 Dev= 8.44% S= 31.02 time= 74.30
 Following    3 images are candidates for TS:    5   11   16  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         27
 DNEB run yielded 3 true transition state(s) time=   2.24
 tryconnect> Transition state with energy      175.7104893     ignored

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     534 steps. Energy=    -293.9340462       time=       0.42
 Minus side of path:                     499 steps. Energy=    -289.7427968       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.4569         -288.4771748  1.2656         -289.7427968   8.190   6.178   4.278  18.468
        Known (#4)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     525 steps. Energy=    -293.9340462       time=       0.41
 Minus side of path:                     508 steps. Energy=    -289.7427968       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.4569         -288.4771748  1.2656         -289.7427968   8.190   6.178   4.272  18.493
        Known (#5)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     199.73    
 decide> The unconnected minima in the chain and their distances are:
    12        5.85     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7643 Dev= 0.84% S= 6.42 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     564 steps. Energy=    -291.3573265       time=       0.45
 Minus side of path:                     545 steps. Energy=    -292.4461043       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3573265  4.0161         -287.3411967  5.1049         -292.4461043  13.697  13.047   3.983  19.832
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     384.78    
 decide> The unconnected minima in the chain and their distances are:
    13        7.27     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.7868 Dev= 1.17% S= 9.04 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=   1.96

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     573 steps. Energy=    -284.8725451       time=       0.46
 Minus side of path:                     631 steps. Energy=    -289.7427968       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.8725451 0.94396         -283.9285809  5.8142         -289.7427968  25.233  21.911   4.189  18.860
        *NEW* (Placed in 16)                                    Known (#13)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     399.46    
 decide> The unconnected minima in the chain and their distances are:
    12        5.85     7 
 

 tryconnect> 455-iteration DNEB run for minima 7_S and 12_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      18.85649142    
 Double-ended search iterations= 455 RMS= 0.3355 Dev= 3.68% S= 7.70 time= 3.13
 Following    2 images are candidates for TS:    4   11  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.29
 isnewts> transition state is the same as number        8 energy=     -289.7527458974
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       11 energy=     -288.4771748168
 tryconnect> Try the path again for ts      2 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:                     640 steps. Energy=    -295.2805367       time=       0.54
 Minus side of path:                     516 steps. Energy=    -293.9340462       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2805367  5.5278         -289.7527459  4.1813         -293.9340462  15.798  14.663   4.768  16.568
        Known (#10)                                             Known (#4)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     512 steps. Energy=    -293.9340462       time=       0.39
 Minus side of path:                     504 steps. Energy=    -289.7427968       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9340462  5.4569         -288.4771748  1.2656         -289.7427968   8.193   6.182   4.194  18.838
        Known (#4)                                              Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     599.19    
 decide> The unconnected minima in the chain and their distances are:
    12        5.85     7 
 

 tryconnect> 805-iteration DNEB run for minima 7_S and 12_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 805 RMS= 0.1343 Dev= 4.69% S= 9.63 time= 9.78
 Following    2 images are candidates for TS:    6   19  
 Converged to TS (number of iterations):         37
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=   1.30
 isnewts> transition state is the same as number        8 energy=     -289.7527458974
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number       11 energy=     -288.4771748168
 tryconnect> Will not repeat search for TS      2 same as TS     11
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     661.46    
 decide> The unconnected minima in the chain and their distances are:
    12        5.32    15    14        8.00     7 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2075 Dev= 0.19% S= 5.48 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     537 steps. Energy=    -292.4461043       time=       0.42
 Minus side of path:                     514 steps. Energy=    -289.7427968       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4461043  2.9999         -289.4462294 0.29657         -289.7427968   6.432   5.318   5.721  13.809
        Known (#15)                                             Known (#12)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4619 Dev= 0.16% S= 8.19 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     546 steps. Energy=    -293.9362025       time=       0.43
 Minus side of path:                     497 steps. Energy=    -291.3573265       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9362025  3.7078         -290.2283594  1.1290         -291.3573265   8.754   7.997   3.701  21.348
        Known (#7)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -288.5265628  2.5947        -285.9318428  3.5440        -289.4758219  11.481   8.513   4.032  19.593
   4     -289.4758219 0.88089E-01    -289.3877330  4.5485        -293.9362025   9.955   9.457   3.214  24.577
  18     -293.9362025  3.7078        -290.2283594  1.1290        -291.3573265   8.754   7.997   3.701  21.348
  13     -291.3573265  4.0161        -287.3411967  5.1049        -292.4461043  13.697  13.047   3.983  19.832
  17     -292.4461043  2.9999        -289.4462294 0.29657        -289.7427968   6.432   5.318   5.721  13.809
  11     -289.7427968  1.2656        -288.4771748  5.4569        -293.9340462   8.190   6.178   4.278  18.468
   6     -293.9340462  4.3483        -289.5857748  2.4091        -291.9949069  11.527   8.901   8.156   9.686
   3     -291.9949069 0.47258        -291.5223275 0.11480        -291.6371306   6.221   5.865  11.408   6.925

 Number of TS in the path       =      8
 Number of cycles               =     15

 Elapsed time=                               164.59
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            224221 time=         112.57 %= 68.4
 OPTIM> # of energy+gradient+Hessian calls=      1820 time=           2.01 %=  1.2
