
 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: 8:24 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=    -299.0250035     RMS force=    0.7627656555E-06
 OPTIM> Final energy  =    -286.3947158     RMS force=    0.8180707948E-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=     25949.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.61     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 2_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      153.6741246    
 Double-ended search iterations= 452 RMS= 7.8335 Dev= 0.95% S= 32.01 time= 2.04
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     526 steps. Energy=    -297.0253819       time=       0.42
 Minus side of path:                     557 steps. Energy=    -291.2279281       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0253819  6.7418         -290.2835943 0.94433         -291.2279281  10.628   7.829   2.674  29.543
        *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=     18027.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.42     4     3       11.72     1 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 4_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 620 RMS= 21.8449 Dev= 0.41% S= 26.61 time= 2.47
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   1.83

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     456 steps. Energy=    -292.0842013       time=       0.35
 Minus side of path:                     586 steps. Energy=    -292.9729405       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0842013 0.16521E-01     -292.0676798 0.90526         -292.9729405   4.564   4.022  10.127   7.801
        *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 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 217 RMS= 10.3818 Dev= 23.43% S= 16.47 time= 0.37
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     513 steps. Energy=    -298.0373891       time=       0.41
 Minus side of path:                     515 steps. Energy=    -297.0253819       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.0373891  3.2181         -294.8192678  2.2061         -297.0253819   9.058   8.589   8.423   9.379
        *NEW* (Placed in 7)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     8835.7    
 decide> The unconnected minima in the chain and their distances are:
     2       19.15     6     5       11.66     4     7        6.07     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 970 RMS= 30.2886 Dev= 0.20% S= 19.62 time= 2.85
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     518 steps. Energy=    -294.1891557       time=       0.41
 Minus side of path:                     529 steps. Energy=    -292.6896602       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.1891557  3.5570         -290.6321570  2.0575         -292.6896602   6.382   5.878  14.140   5.587
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_U and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 105 RMS= 1.6233 Dev= 4.20% S= 12.18 time= 0.18
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   6.95

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 73 RMS= 8.6872 Dev= 19.98% S= 6.49 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=   0.53

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     472 steps. Energy=    -299.0250035       time=       0.37
 Minus side of path:                     486 steps. Energy=    -298.0373891       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.0250035  1.8540         -297.1710472 0.86634         -298.0373891   6.633   6.073   3.734  21.158
        Known (#1)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     5809.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.26     9     9       14.31     5     6       12.77     4 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 690 RMS= 73.3239 Dev= 0.05% S= 9.38 time= 0.80
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.88

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     491 steps. Energy=    -286.3947158       time=       0.39
 Minus side of path:                     524 steps. Energy=    -286.8943472       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3947158 0.22023         -286.1744900 0.71986         -286.8943472   7.207   6.636   2.512  31.448
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 140-iteration DNEB run for minima 5_U and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 140 RMS= 0.4192 Dev= 2.44% S= 14.82 time= 0.31
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     569 steps. Energy=    -292.0842013       time=       0.47
 Minus side of path:                     567 steps. Energy=    -294.1891557       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0842013  3.9204         -288.1638350  6.0253         -294.1891557  18.667  17.157   3.143  25.138
        Known (#5)                                              Known (#8)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 4_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 0.8154 Dev= 2.03% S= 13.46 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     430 steps. Energy=    -291.4992298       time=       0.32
 Minus side of path:                     502 steps. Energy=    -292.4839419       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4992298 0.20598E-02     -291.4971700 0.98677         -292.4839419   4.393   4.344   2.108  37.476
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     570.54    
 decide> The unconnected minima in the chain and their distances are:
    10        6.61     9     5        5.13    11    12        5.27     4 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 203 RMS= 19.6983 Dev= 15.60% S= 10.60 time= 0.23
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     519 steps. Energy=    -286.8943472       time=       0.43
 Minus side of path:                     543 steps. Energy=    -292.6896602       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.8943472 0.37552         -286.5188267  6.1708         -292.6896602   7.159   6.612   7.353  10.743
        Known (#10)                                             Known (#9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 0.2205 Dev= 0.25% S= 5.18 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=   0.66
 isnewts> transition state is the same as number        2 energy=     -292.0676798015
 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:                     473 steps. Energy=    -292.0842013       time=       0.37
 Minus side of path:                     597 steps. Energy=    -292.9729405       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0842013 0.16521E-01     -292.0676798 0.90526         -292.9729405   4.564   4.021  10.229   7.723
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 4_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.6606 Dev= 1.39% S= 6.16 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     506 steps. Energy=    -291.2279281       time=       0.41
 Minus side of path:                     598 steps. Energy=    -292.2749225       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.2279281  1.1312         -290.0966853  2.1782         -292.2749225   9.548   5.643  10.824   7.299
        Known (#4)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     334.96    
 decide> The unconnected minima in the chain and their distances are:
     5        5.13    11    12        4.03    13 
 

 tryconnect> 385-iteration DNEB run for minima 5_F and 11_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 385 RMS= 0.0335 Dev= 2.80% S= 6.09 time= 2.36
 Following    2 images are candidates for TS:    1    9  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=   0.89
 isnewts> transition state is the same as number        2 energy=     -292.0676798015
 tryconnect> Will not repeat search for TS      1 same as TS      2

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     444 steps. Energy=    -291.4992298       time=       0.34
 Minus side of path:                     552 steps. Energy=    -292.9729405       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.4992298 0.99438E-01     -291.3997917  1.5731         -292.9729405   7.245   6.523   4.061  19.453
        Known (#11)                                             Known (#6)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 12_F and 13_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.1300 Dev= 1.23% S= 4.08 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     499 steps. Energy=    -292.4839419       time=       0.39
 Minus side of path:                     496 steps. Energy=    -292.2749225       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4839419 0.57630         -291.9076462 0.36728         -292.2749225   4.198   4.027   6.337  12.467
        Known (#12)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -299.0250035  1.8540        -297.1710472 0.86634        -298.0373891   6.633   6.073   3.734  21.158
   3     -298.0373891  3.2181        -294.8192678  2.2061        -297.0253819   9.058   8.589   8.423   9.379
   1     -297.0253819  6.7418        -290.2835943 0.94433        -291.2279281  10.628   7.829   2.674  29.543
  11     -291.2279281  1.1312        -290.0966853  2.1782        -292.2749225   9.548   5.643  10.824   7.299
  13     -292.2749225 0.36728        -291.9076462 0.57630        -292.4839419   4.198   4.027   6.337  12.467
   8     -292.4839419 0.98677        -291.4971700 0.20598E-02    -291.4992298   4.393   4.344   2.108  37.476
  12     -291.4992298 0.99438E-01    -291.3997917  1.5731        -292.9729405   7.245   6.523   4.061  19.453
   2     -292.9729405 0.90526        -292.0676798 0.16521E-01    -292.0842013   4.564   4.022  10.127   7.801
   7     -292.0842013  3.9204        -288.1638350  6.0253        -294.1891557  18.667  17.157   3.143  25.138
   4     -294.1891557  3.5570        -290.6321570  2.0575        -292.6896602   6.382   5.878  14.140   5.587
   9     -292.6896602  6.1708        -286.5188267 0.37552        -286.8943472   7.159   6.612   7.353  10.743
   6     -286.8943472 0.71986        -286.1744900 0.22023        -286.3947158   7.207   6.636   2.512  31.448

 Number of TS in the path       =     12
 Number of cycles               =      6

 Elapsed time=                                41.95
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             44628 time=          23.67 %= 56.4
 OPTIM> # of energy+gradient+Hessian calls=       773 time=           0.86 %=  2.0
