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

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp33.ch.
                 Created on  5/28/12 at 12: 0:10 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=    -292.6533924     RMS force=    0.8808481217E-06
 OPTIM> Final energy  =    -292.9870372     RMS force=    0.8888660499E-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=     1549.4    
 decide> The unconnected minima in the chain and their distances are:
     2       11.57     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8654 Dev= 0.33% S= 12.43 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.00

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     495 steps. Energy=    -292.5568731       time=       0.39
 Minus side of path:                     520 steps. Energy=    -292.9870372       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5568731 0.16891         -292.3879602 0.59908         -292.9870372   7.352   7.116   2.722  29.028
        *NEW* (Placed in 3)                                     Known (#2)
 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=     806.56    
 decide> The unconnected minima in the chain and their distances are:
     3        9.31     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3610 Dev= 0.48% S= 9.68 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     495 steps. Energy=    -293.1884727       time=       0.39
 Minus side of path:                     567 steps. Energy=    -293.1049193       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1884727  3.7606         -289.4278534  3.6771         -293.1049193  12.572  11.446   4.558  17.333
        *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      3 steps with      2 missing connections, weight=     467.64    
 decide> The unconnected minima in the chain and their distances are:
     3        6.44     4     4        5.86     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.7463 Dev= 0.40% S= 6.70 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     444 steps. Energy=    -291.7670669       time=       0.35
 Minus side of path:                     488 steps. Energy=    -292.2265726       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7670669 0.16599         -291.6010758 0.62550         -292.2265726   3.761   3.662   4.073  19.396
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2341 Dev= 0.13% S= 6.11 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     477 steps. Energy=    -293.1884727       time=       0.37
 Minus side of path:                     496 steps. Energy=    -292.6533924       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1884727 0.61315         -292.5753239 0.78069E-01     -292.6533924   6.278   5.862  12.493   6.323
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     395.41    
 decide> The unconnected minima in the chain and their distances are:
     3        6.44     6     7        5.04     4 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.1964 Dev= 1.35% S= 6.77 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     493 steps. Energy=    -293.4926879       time=       0.40
 Minus side of path:                     462 steps. Energy=    -292.5568731       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4926879 0.95435         -292.5383402 0.18533E-01     -292.5568731   4.459   4.421   2.835  27.867
        *NEW* (Placed in 8)                                     Known (#3)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0512 Dev= 0.11% S= 5.05 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     492 steps. Energy=    -293.1884727       time=       0.39
 Minus side of path:                     449 steps. Energy=    -292.4333160       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1884727 0.81988         -292.3685896 0.64726E-01     -292.4333160   4.153   4.107   3.382  23.356
        Known (#4)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     121.73    
 decide> The unconnected minima in the chain and their distances are:
     8        4.63     6     7        2.82     9 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6351 Dev= 1.86% S= 4.94 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     477 steps. Energy=    -293.2045585       time=       0.37
 Minus side of path:                     477 steps. Energy=    -293.4926879       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2045585 0.14640         -293.0581624 0.43453         -293.4926879   4.157   4.014   9.398   8.406
        *NEW* (Placed in 10)                                    Known (#8)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0213 Dev= 0.33% S= 2.82 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.42

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     395 steps. Energy=    -292.2265726       time=       0.30
 Minus side of path:                     479 steps. Energy=    -292.4333160       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2265726 0.28603E-02     -292.2237123 0.20960         -292.4333160   2.832   2.819   5.467  14.451
        Known (#7)                                              Known (#9)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     191.62    
 decide> The unconnected minima in the chain and their distances are:
     8        5.77     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4334 Dev= 0.83% S= 6.05 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number        3 energy=     -291.6010757549
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     454 steps. Energy=    -291.7670669       time=       0.36
 Minus side of path:                     469 steps. Energy=    -292.2265726       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7670669 0.16599         -291.6010758 0.62550         -292.2265726   3.761   3.662   4.073  19.394
        Known (#6)                                              Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     198.66    
 decide> The unconnected minima in the chain and their distances are:
     8        4.63     6 
 

 tryconnect> 350-iteration DNEB run for minima 6_S and 8_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.168613344    
 Double-ended search iterations= 350 RMS= 0.0625 Dev= 5.38% S= 8.31 time= 1.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.48

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     587 steps. Energy=    -293.1049193       time=       0.50
 Minus side of path:                     495 steps. Energy=    -292.2265726       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1049193  3.9486         -289.1563416  3.0702         -292.2265726  12.637  10.637   5.335  14.809
        Known (#5)                                              Known (#7)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     238.37    
 decide> The unconnected minima in the chain and their distances are:
     8        6.20     9 
 

 tryconnect> 70-iteration DNEB run for minima 8_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9310 Dev= 0.66% S= 6.41 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=   0.69
 isnewts> transition state is the same as number        3 energy=     -291.6010757550
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     275.65    
 decide> The unconnected minima in the chain and their distances are:
     3        6.51     7 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2693 Dev= 0.47% S= 6.70 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number        3 energy=     -291.6010757549
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     285.14    
 decide> The unconnected minima in the chain and their distances are:
    10        6.58     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7675 Dev= 1.11% S= 7.02 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.14
 isnewts> transition state is the same as number        3 energy=     -291.6010757550
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     297.99    
 decide> The unconnected minima in the chain and their distances are:
     8        4.63     6 
 

 tryconnect> 665-iteration DNEB run for minima 6_S and 8_F using 19 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      2.953027717    
 Double-ended search iterations= 665 RMS= 0.2993 Dev= 4.35% S= 9.62 time= 7.09
 Following    2 images are candidates for TS:    9   14  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   0.94
 isnewts> transition state is the same as number       10 energy=     -289.1563415957
 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:                     580 steps. Energy=    -293.1049193       time=       0.49
 Minus side of path:                     480 steps. Energy=    -292.2265726       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1049193  3.9486         -289.1563416  3.0702         -292.2265726  12.638  10.636   5.361  14.736
        Known (#5)                                              Known (#7)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     496 steps. Energy=    -292.0014343       time=       0.40
 Minus side of path:                     478 steps. Energy=    -293.4926879       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0014343 0.34777         -291.6536662  1.8390         -293.4926879   3.944   3.515   9.124   8.658
        *NEW* (Placed in 11)                                    Known (#8)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     165.59    
 decide> The unconnected minima in the chain and their distances are:
    11        5.49     6 
 

 tryconnect> 70-iteration DNEB run for minima 6_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2149 Dev= 0.28% S= 5.68 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.53
 isnewts> transition state is the same as number       10 energy=     -289.1563415957
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     249.96    
 decide> The unconnected minima in the chain and their distances are:
    11        6.30     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.2364 Dev= 0.11% S= 6.43 time= 0.08
 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
 isnewts> transition state is the same as number        3 energy=     -291.6010757549
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 11 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     263.64    
 decide> The unconnected minima in the chain and their distances are:
    11        6.41     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.1743 Dev= 0.22% S= 6.49 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     538 steps. Energy=    -293.1049193       time=       0.44
 Minus side of path:                     497 steps. Energy=    -292.4333160       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1049193  3.6812         -289.4237499  3.0096         -292.4333160  12.480  10.377   5.572  14.178
        Known (#5)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     331.18    
 decide> The unconnected minima in the chain and their distances are:
    11        5.49     6 
 

 tryconnect> 420-iteration DNEB run for minima 6_S and 11_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5902291493    
 Double-ended search iterations= 420 RMS= 0.0450 Dev= 1.36% S= 8.16 time= 2.84
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=   0.43
 isnewts> transition state is the same as number       10 energy=     -289.1563415958
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     345.15    
 decide> The unconnected minima in the chain and their distances are:
     3        7.01     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3136 Dev= 0.27% S= 7.18 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number        3 energy=     -291.6010757549
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     383.24    
 decide> The unconnected minima in the chain and their distances are:
     8        5.77     7 
 

 tryconnect> 455-iteration DNEB run for minima 7_S and 8_F using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 455 RMS= 0.0848 Dev= 5.30% S= 10.23 time= 3.31
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   0.95
 isnewts> transition state is the same as number       10 energy=     -289.1563415958
 tryconnect> Will not repeat search for TS      1 same as TS     10
 isnewts> transition state is the same as number       12 energy=     -291.6536662214
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     487 steps. Energy=    -292.0014343       time=       0.39
 Minus side of path:                     485 steps. Energy=    -293.4926879       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0014343 0.34777         -291.6536662  1.8390         -293.4926879   3.944   3.515   9.124   8.659
        Known (#11)                                             Known (#8)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     415.26    
 decide> The unconnected minima in the chain and their distances are:
    10        7.46     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= 0.8019 Dev= 0.39% S= 7.80 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number        3 energy=     -291.6010757550
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     459.86    
 decide> The unconnected minima in the chain and their distances are:
    10        7.72     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2434 Dev= 0.15% S= 8.00 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number        3 energy=     -291.6010757549
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 11 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     463.88    
 decide> The unconnected minima in the chain and their distances are:
     2        7.74     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8259 Dev= 0.41% S= 7.93 time= 0.08
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=   2.10
 isnewts> transition state is the same as number        4 energy=     -292.5753238594
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     493 steps. Energy=    -292.6533924       time=       0.39
 Minus side of path:                     520 steps. Energy=    -293.1884727       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6533924 0.78069E-01     -292.5753239 0.61315         -293.1884727   6.278   5.862  12.480   6.330
        Known (#1)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     469.51    
 decide> The unconnected minima in the chain and their distances are:
     8        7.77     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2770 Dev= 0.37% S= 7.95 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number       12 energy=     -291.6536662214
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 11 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     476.75    
 decide> The unconnected minima in the chain and their distances are:
     8        6.20     9 
 

 tryconnect> 490-iteration DNEB run for minima 8_F and 9_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 490 RMS= 0.0741 Dev= 7.52% S= 9.35 time= 3.84
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.51
 isnewts> transition state is the same as number       13 energy=     -289.4237498765
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     543 steps. Energy=    -293.1049193       time=       0.44
 Minus side of path:                     498 steps. Energy=    -292.4333160       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1049193  3.6812         -289.4237499  3.0096         -292.4333160  12.480  10.377   5.568  14.189
        Known (#5)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 11 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     477.58    
 decide> The unconnected minima in the chain and their distances are:
     8        7.82     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 7.3619 Dev= 0.86% S= 8.09 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number        3 energy=     -291.6010757550
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 11 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     496.77    
 decide> The unconnected minima in the chain and their distances are:
    11        5.49     6 
 

 tryconnect> 805-iteration DNEB run for minima 6_S and 11_F using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 805 RMS= 0.0147 Dev= 5.54% S= 9.06 time= 10.40
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.42
 isnewts> transition state is the same as number       10 energy=     -289.1563415958
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 11 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     499.93    
 decide> The unconnected minima in the chain and their distances are:
    11        6.30     7 
 

 tryconnect> 490-iteration DNEB run for minima 7_S and 11_F using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2017697586    
 Double-ended search iterations= 490 RMS= 0.0102 Dev= 1.07% S= 8.20 time= 3.85
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.42
 isnewts> transition state is the same as number       10 energy=     -289.1563415958
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 11 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     513.24    
 decide> The unconnected minima in the chain and their distances are:
     3        8.01     5 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9356 Dev= 0.31% S= 8.20 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     516 steps. Energy=    -292.9870372       time=       0.41
 Minus side of path:                     565 steps. Energy=    -292.6597138       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9870372  2.4905         -290.4964895  2.1632         -292.6597138  11.541   7.941   6.346  12.449
        Known (#2)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 12 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     143.72    
 decide> The unconnected minima in the chain and their distances are:
    12        5.24     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1253 Dev= 0.10% S= 5.25 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     497 steps. Energy=    -293.1049193       time=       0.39
 Minus side of path:                     494 steps. Energy=    -292.6597138       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1049193 0.59942         -292.5054963 0.15422         -292.6597138   5.306   5.238   2.635  29.983
        Known (#5)                                              Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -292.6533924 0.78069E-01    -292.5753239 0.61315        -293.1884727   6.278   5.862  12.493   6.323
   2     -293.1884727  3.7606        -289.4278534  3.6771        -293.1049193  12.572  11.446   4.558  17.333
  18     -293.1049193 0.59942        -292.5054963 0.15422        -292.6597138   5.306   5.238   2.635  29.983
  17     -292.6597138  2.1632        -290.4964895  2.4905        -292.9870372  11.541   7.941   6.346  12.449

 Number of TS in the path       =      4
 Number of cycles               =     27

 Elapsed time=                                72.04
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             96794 time=          51.29 %= 71.2
 OPTIM> # of energy+gradient+Hessian calls=       894 time=           0.94 %=  1.3
