
 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 12:14: 1 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

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

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

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

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

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

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

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

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

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

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

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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -293.9148780     RMS force=    0.6529224395E-06
 OPTIM> Final energy  =    -297.3253153     RMS force=    0.8415772627E-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=     1883.5    
 decide> The unconnected minima in the chain and their distances are:
     2       12.35     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= 1.7409 Dev= 0.89% S= 18.22 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     509 steps. Energy=    -296.8042814       time=       0.40
 Minus side of path:                     505 steps. Energy=    -296.7762081       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8042814  1.0160         -295.7882770 0.98793         -296.7762081   2.846   2.678  27.118   2.913
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1777.0    
 decide> The unconnected minima in the chain and their distances are:
     2        7.54     3     4       11.05     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 2.0597 Dev= 0.97% S= 9.45 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     544 steps. Energy=    -296.9526881       time=       0.44
 Minus side of path:                     567 steps. Energy=    -295.5080076       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881  3.4848         -293.4679040  2.0401         -295.5080076  10.429   7.612   6.485  12.183
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6869 Dev= 0.71% S= 13.82 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     530 steps. Energy=    -300.0589952       time=       0.42
 Minus side of path:                     538 steps. Energy=    -293.9148780       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.0589952  8.3997         -291.6593424  2.2555         -293.9148780  13.469  11.822   4.107  19.235
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     768.24    
 decide> The unconnected minima in the chain and their distances are:
     2        2.48     5     5        7.53     3     4        6.88     7 
 

 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= 0.3739 Dev= 0.44% S= 2.58 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     527 steps. Energy=    -297.3253153       time=       0.42
 Minus side of path:                     488 steps. Energy=    -296.9526881       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3253153 0.51007         -296.8152469 0.13744         -296.9526881   7.052   2.475  22.030   3.586
        Known (#2)                                              Known (#5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5534 Dev= 0.27% S= 9.56 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number        2 energy=     -293.4679040397
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     543 steps. Energy=    -296.9526881       time=       0.44
 Minus side of path:                     564 steps. Energy=    -295.5080076       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881  3.4848         -293.4679040  2.0401         -295.5080076  10.429   7.612   6.482  12.187
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.9027 Dev= 1.11% S= 7.55 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.73

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     521 steps. Energy=    -297.4645652       time=       0.41
 Minus side of path:                     501 steps. Energy=    -300.0589952       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4645652  3.5921         -293.8724328  6.1866         -300.0589952  10.845   6.687   4.397  17.966
        *NEW* (Placed in 8)                                     Known (#7)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     670.57    
 decide> The unconnected minima in the chain and their distances are:
     2        8.75     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6390 Dev= 0.46% S= 10.92 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     511 steps. Energy=    -297.3253153       time=       0.40
 Minus side of path:                     506 steps. Energy=    -297.3472331       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3253153 0.97051         -296.3548010 0.99243         -297.3472331   2.853   2.687  27.562   2.866
        Known (#2)                                              *NEW* (Placed in 9)
 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      6 steps with      2 missing connections, weight=     348.76    
 decide> The unconnected minima in the chain and their distances are:
     9        6.94     3     4        2.45     8 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.9595 Dev= 0.62% S= 8.94 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     534 steps. Energy=    -296.9769519       time=       0.42
 Minus side of path:                     565 steps. Energy=    -295.5273670       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9769519  3.4835         -293.4934470  2.0339         -295.5273670  10.494   7.616   6.428  12.289
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1927 Dev= 0.15% S= 2.53 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     529 steps. Energy=    -297.4645652       time=       0.42
 Minus side of path:                     481 steps. Energy=    -296.7762081       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4645652 0.77446         -296.6901088 0.86099E-01     -296.7762081   6.755   2.450  22.978   3.438
        Known (#8)                                              Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     335.57    
 decide> The unconnected minima in the chain and their distances are:
     9        2.47    10    10        6.84     3 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1365 Dev= 0.19% S= 2.55 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     530 steps. Energy=    -297.3472331       time=       0.42
 Minus side of path:                     500 steps. Energy=    -296.9769519       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3472331 0.50138         -296.8458503 0.13110         -296.9769519   7.018   2.472  22.030   3.586
        Known (#9)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.0485 Dev= 0.50% S= 9.08 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number        8 energy=     -293.4934470283
 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:                     538 steps. Energy=    -296.9769519       time=       0.43
 Minus side of path:                     573 steps. Energy=    -295.5273670       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9769519  3.4835         -293.4934470  2.0339         -295.5273670  10.494   7.616   6.431  12.284
        Known (#10)                                             Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     454.99    
 decide> The unconnected minima in the chain and their distances are:
     9        7.69     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2123 Dev= 0.36% S= 9.76 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number        8 energy=     -293.4934470283
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     477.21    
 decide> The unconnected minima in the chain and their distances are:
     9        7.81     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7672 Dev= 0.92% S= 9.69 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number        8 energy=     -293.4934470283
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     477.49    
 decide> The unconnected minima in the chain and their distances are:
    10        7.82     4 
 

 tryconnect> 70-iteration DNEB run for minima 4_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 4.3637 Dev= 0.46% S= 9.90 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number        8 energy=     -293.4934470283
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     598.81    
 decide> The unconnected minima in the chain and their distances are:
    10        8.43     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.8781 Dev= 0.42% S= 10.35 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     525 steps. Energy=    -296.7762081       time=       0.41
 Minus side of path:                     532 steps. Energy=    -295.3326945       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.7762081  3.6438         -293.1323838  2.2003         -295.3326945   8.697   7.506   6.356  12.429
        Known (#4)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     462.95    
 decide> The unconnected minima in the chain and their distances are:
    11        7.74    12 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.5295 Dev= 0.32% S= 9.96 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number        8 energy=     -293.4934470283
 tryconnect> Will not repeat search for TS      1 same as TS      8
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     640.92    
 decide> The unconnected minima in the chain and their distances are:
    10        6.84     3 
 

 tryconnect> 525-iteration DNEB run for minima 3_S and 10_F using 15 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 525 RMS= 0.0864 Dev= 7.17% S= 18.37 time= 4.25
 Following    3 images are candidates for TS:    2    9   12  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         21
 DNEB run yielded 3 true transition state(s) time=   1.90
 isnewts> transition state is the same as number        1 energy=     -295.7882769529
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        8 energy=     -293.4934470283
 tryconnect> Will not repeat search for TS      3 same as TS      8

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     514 steps. Energy=    -296.8042814       time=       0.40
 Minus side of path:                     514 steps. Energy=    -296.7762081       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8042814  1.0160         -295.7882770 0.98793         -296.7762081   2.847   2.678  27.130   2.912
        Known (#3)                                              Known (#4)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     582 steps. Energy=    -296.9769519       time=       0.48
 Minus side of path:                     537 steps. Energy=    -295.5273670       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9769519  3.4805         -293.4964868  2.0309         -295.5273670  13.855   8.899  10.895   7.251
        *NEW* (Placed in 13)                                    Known (#11)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     116.58    
 decide> The unconnected minima in the chain and their distances are:
    13        4.89     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 13_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1520 Dev= 0.08% S= 5.03 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.59
 isnewts> transition state is the same as number        1 energy=     -295.7882769529
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 13 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     233.15    
 decide> The unconnected minima in the chain and their distances are:
    13        4.89     3 
 

 tryconnect> 385-iteration DNEB run for minima 3_S and 13_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.352816022    
 Double-ended search iterations= 385 RMS= 0.0493 Dev= 20.14% S= 6.39 time= 2.32
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     512 steps. Energy=    -296.9526881       time=       0.41
 Minus side of path:                     505 steps. Energy=    -296.9769519       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.9526881 0.96148         -295.9912055 0.98575         -296.9769519   2.861   2.695  27.724   2.850
        *NEW* (Placed in 14)                                    Known (#13)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     196.46    
 decide> The unconnected minima in the chain and their distances are:
    14        5.81     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1599 Dev= 0.44% S= 5.94 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     513 steps. Energy=    -296.8042814       time=       0.40
 Minus side of path:                     510 steps. Energy=    -296.9526881       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8042814 0.20965         -296.5946342 0.35805         -296.9526881   6.069   5.816   7.239  10.913
        Known (#3)                                              Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -293.9148780  2.2555        -291.6593424  8.3997        -300.0589952  13.469  11.822   4.107  19.235
   6     -300.0589952  6.1866        -293.8724328  3.5921        -297.4645652  10.845   6.687   4.397  17.966
   9     -297.4645652 0.77446        -296.6901088 0.86099E-01    -296.7762081   6.755   2.450  22.978   3.438
   1     -296.7762081 0.98793        -295.7882770  1.0160        -296.8042814   2.846   2.678  27.118   2.913
  16     -296.8042814 0.20965        -296.5946342 0.35805        -296.9526881   6.069   5.816   7.239  10.913
  15     -296.9526881 0.96148        -295.9912055 0.98575        -296.9769519   2.861   2.695  27.724   2.850
  14     -296.9769519  3.4805        -293.4964868  2.0309        -295.5273670  13.855   8.899  10.895   7.251
   8     -295.5273670  2.0339        -293.4934470  3.4835        -296.9769519  10.494   7.616   6.428  12.289
  10     -296.9769519 0.13110        -296.8458503 0.50138        -297.3472331   7.018   2.472  22.030   3.586
   7     -297.3472331 0.99243        -296.3548010 0.97051        -297.3253153   2.853   2.687  27.562   2.866

 Number of TS in the path       =     10
 Number of cycles               =     15

 Elapsed time=                                39.17
 OPTIM> # of energy calls=                        128 time=           0.07 %=  0.2
 OPTIM> # of energy+gradient calls=             44056 time=          22.34 %= 57.0
 OPTIM> # of energy+gradient+Hessian calls=       654 time=           0.67 %=  1.7
