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

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp35.ch.
                 Created on  5/28/12 at 11:42:32 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -279.8723330     RMS force=    0.8746973460E-06
 OPTIM> Final energy  =    -294.8811757     RMS force=    0.9663132215E-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=     7266.8    
 decide> The unconnected minima in the chain and their distances are:
     2       19.37     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= 1.9164 Dev= 1.27% S= 23.71 time= 0.56
 Following    2 images are candidates for TS:    1    5  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   5.17

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     437 steps. Energy=    -294.8811757       time=       0.36
 Minus side of path:                     574 steps. Energy=    -295.7186630       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8811757  5.3141         -289.5670404  6.1516         -295.7186630  13.278  12.293   2.377  33.229
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     3048.0    
 decide> The unconnected minima in the chain and their distances are:
     3       14.50     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4305 Dev= 1.73% S= 16.47 time= 0.36
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     478 steps. Energy=    -279.9317566       time=       0.39
 Minus side of path:                     490 steps. Energy=    -283.8336347       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -279.9317566 0.87030         -279.0614593  4.7722         -283.8336347   7.398   6.835   9.088   8.693
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1673.4    
 decide> The unconnected minima in the chain and their distances are:
     3       11.85     5     4        2.01     1 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6983 Dev= 0.98% S= 13.06 time= 0.22
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   4.62

 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= 0.0256 Dev= 0.01% S= 2.02 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     478 steps. Energy=    -279.9317566       time=       0.39
 Minus side of path:                     480 steps. Energy=    -279.8723330       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -279.9317566 0.11431         -279.8174437 0.54889E-01     -279.8723330   2.034   2.009   7.928   9.965
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2831.4    
 decide> The unconnected minima in the chain and their distances are:
     3       14.15     4 
 

 tryconnect> 140-iteration DNEB run for minima 3_F and 4_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4916 Dev= 0.49% S= 16.05 time= 0.36
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.57
 isnewts> transition state is the same as number        2 energy=     -279.0614593343
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     492 steps. Energy=    -279.9317566       time=       0.40
 Minus side of path:                     506 steps. Energy=    -283.8336347       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -279.9317566 0.87030         -279.0614593  4.7722         -283.8336347   7.398   6.835   9.109   8.673
        Known (#4)                                              Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3330.5    
 decide> The unconnected minima in the chain and their distances are:
     3       11.85     5 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 5_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      73.91988148    
 Double-ended search iterations= 805 RMS= 2.2749 Dev= 4.46% S= 14.49 time= 10.91
 Following    2 images are candidates for TS:    8   19  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=   1.39

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     468 steps. Energy=    -295.7186630       time=       0.38
 Minus side of path:                     462 steps. Energy=    -295.7186630       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7186630  16.858         -278.8610066  16.858         -295.7186630   5.044   2.448  39.347   2.008
        Known (#3)                                              Known (#3)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     644 steps. Energy=    -284.8671153       time=       0.58
 Minus side of path:                     465 steps. Energy=    -283.8336347       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -284.8671153  1.3598         -283.5073472 0.32629         -283.8336347   8.132   7.160   3.714  21.274
        *NEW* (Placed in 6)                                     Known (#5)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2221.1    
 decide> The unconnected minima in the chain and their distances are:
     3       13.05     6 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 6_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3078 Dev= 0.25% S= 13.41 time= 0.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   1.58

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     484 steps. Energy=    -295.7186630       time=       0.40
 Minus side of path:                     558 steps. Energy=    -295.7449247       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7186630  8.2276         -287.4910386  8.2539         -295.7449247  19.424  18.004   2.428  32.542
        Known (#3)                                              *NEW* (Placed in 7)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4442.1    
 decide> The unconnected minima in the chain and their distances are:
     3       13.05     6 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 805 RMS= 0.1325 Dev= 3.46% S= 14.11 time= 10.92
 Following    1 images are candidates for TS:   16  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   1.64
 isnewts> transition state is the same as number        7 energy=     -287.4910386328
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     486 steps. Energy=    -295.7186630       time=       0.40
 Minus side of path:                     552 steps. Energy=    -295.7449247       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7186630  8.2276         -287.4910386  8.2539         -295.7449247  19.457  17.986   2.453  32.207
        Known (#3)                                              Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 7 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     5662.9    
 decide> The unconnected minima in the chain and their distances are:
     3       14.15     4 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 4_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      17.10339358    
 Double-ended search iterations= 805 RMS= 0.3284 Dev= 3.05% S= 18.85 time= 10.83
 Following    2 images are candidates for TS:    4   19  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.14
 isnewts> transition state is the same as number        5 energy=     -278.8610065757
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        2 energy=     -279.0614593343
 tryconnect> Will not repeat search for TS      2 same as TS      2

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     455 steps. Energy=    -295.7186630       time=       0.37
 Minus side of path:                     460 steps. Energy=    -295.7186630       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.7186630  16.858         -278.8610066  16.858         -295.7186630   5.048   2.462  38.512   2.051
        Known (#3)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     6096.1    
 decide> The unconnected minima in the chain and their distances are:
     3       14.50     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 805 RMS= 0.3633 Dev= 2.96% S= 18.85 time= 10.83
 Following    2 images are candidates for TS:    5   18  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=   1.22
 isnewts> transition state is the same as number        2 energy=     -279.0614593343
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        5 energy=     -278.8610065757
 tryconnect> Will not repeat search for TS      2 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     6233.0    
 decide> The unconnected minima in the chain and their distances are:
     2       18.40     5 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 5_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2881 Dev= 0.83% S= 21.19 time= 0.56
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=   1.36
 isnewts> transition state is the same as number        1 energy=     -289.5670403735
 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:                     443 steps. Energy=    -294.8811757       time=       0.36
 Minus side of path:                     589 steps. Energy=    -295.7186630       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8811757  5.3141         -289.5670404  6.1516         -295.7186630  13.279  12.293   2.378  33.216
        Known (#2)                                              Known (#3)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     501 steps. Energy=    -286.2073110       time=       0.41
 Minus side of path:                     436 steps. Energy=    -283.8336347       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.2073110  2.3811         -283.8261745 0.74602E-02     -283.8336347   7.274   7.076   3.995  19.777
        *NEW* (Placed in 8)                                     Known (#5)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 8 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     2079.6    
 decide> The unconnected minima in the chain and their distances are:
     3       12.76     8 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 8_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 1.2854 Dev= 0.40% S= 13.07 time= 0.21
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.34
 isnewts> transition state is the same as number        7 energy=     -287.4910386328
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 8 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     4159.2    
 decide> The unconnected minima in the chain and their distances are:
     3       12.76     8 
 

 tryconnect> 805-iteration DNEB run for minima 3_F and 8_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 805 RMS= 0.0703 Dev= 6.46% S= 19.19 time= 10.82
 Following    2 images are candidates for TS:   14   20  
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=   1.26
 isnewts> transition state is the same as number        7 energy=     -287.4910386328
 tryconnect> Will not repeat search for TS      1 same as TS      7

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     483 steps. Energy=    -286.2073110       time=       0.39
 Minus side of path:                     480 steps. Energy=    -286.4154694       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.2073110 0.24982         -285.9574894 0.45798         -286.4154694   7.135   6.793   7.056  11.196
        Known (#8)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1931.6    
 decide> The unconnected minima in the chain and their distances are:
     3       12.45     9 
 

 tryconnect> 105-iteration DNEB run for minima 3_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2143 Dev= 0.47% S= 12.76 time= 0.22
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number        7 energy=     -287.4910386328
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 9 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3801.3    
 decide> The unconnected minima in the chain and their distances are:
     7       15.61     9 
 

 tryconnect> 140-iteration DNEB run for minima 7_F and 9_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2746 Dev= 0.27% S= 15.94 time= 0.37
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    4  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     461 steps. Energy=    -286.4154694       time=       0.38
 Minus side of path:                     567 steps. Energy=    -295.7449247       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.4154694 0.39665E-01     -286.3758043  9.3691         -295.7449247  15.754  15.644   3.512  22.496
        Known (#9)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -279.8723330 0.54889E-01    -279.8174437 0.11431        -279.9317566   2.034   2.009   7.928   9.965
   2     -279.9317566 0.87030        -279.0614593  4.7722        -283.8336347   7.398   6.835   9.088   8.693
  11     -283.8336347 0.74602E-02    -283.8261745  2.3811        -286.2073110   7.274   7.076   3.995  19.777
  12     -286.2073110 0.24982        -285.9574894 0.45798        -286.4154694   7.135   6.793   7.056  11.196
  13     -286.4154694 0.39665E-01    -286.3758043  9.3691        -295.7449247  15.754  15.644   3.512  22.496
   7     -295.7449247  8.2539        -287.4910386  8.2276        -295.7186630  19.424  18.004   2.428  32.542
   5     -295.7186630  16.858        -278.8610066  16.858        -295.7186630   5.044   2.448  39.347   2.008
   1     -295.7186630  6.1516        -289.5670404  5.3141        -294.8811757  13.278  12.293   2.377  33.229

 Number of TS in the path       =      8
 Number of cycles               =     14

 Elapsed time=                                92.63
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            123588 time=          68.69 %= 74.2
 OPTIM> # of energy+gradient+Hessian calls=      1133 time=           1.30 %=  1.4
