
 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)@comp34.ch.
                 Created on  5/28/12 at 12: 5: 5 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=    -286.3834905     RMS force=    0.9506783019E-06
 OPTIM> Final energy  =    -295.1427121     RMS force=    0.7623713803E-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=     6201.9    
 decide> The unconnected minima in the chain and their distances are:
     2       18.37     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 175 RMS= 10.4508 Dev= 24.47% S= 25.37 time= 0.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        109
 DNEB run yielded 1 true transition state(s) time=   1.85

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     815 steps. Energy=    -295.3976286       time=       0.81
 Minus side of path:                     496 steps. Energy=    -285.9649864       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.3976286  9.4327         -285.9648956 0.90822E-04     -285.9649864  15.652  15.602   2.721  29.031
        *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=     6490.2    
 decide> The unconnected minima in the chain and their distances are:
     2       16.93     4     3       11.78     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 4_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 175 RMS= 0.6989 Dev= 0.35% S= 17.36 time= 0.52
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     500 steps. Energy=    -295.5185391       time=       0.42
 Minus side of path:                     491 steps. Energy=    -295.1427121       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5185391  3.1232         -292.3953243  2.7474         -295.1427121   7.178   6.314   6.720  11.756
        *NEW* (Placed in 5)                                     Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      15.51328216    
 Double-ended search iterations= 105 RMS= 2.0849 Dev= 1.54% S= 13.44 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.30

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     499 steps. Energy=    -295.5880862       time=       0.41
 Minus side of path:                     508 steps. Energy=    -291.5392557       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5880862  4.8956         -290.6925254 0.84673         -291.5392557   6.703   5.349   5.509  14.340
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     5818.9    
 decide> The unconnected minima in the chain and their distances are:
     5       17.99     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 5_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 207 RMS= 11.8033 Dev= 25.74% S= 22.84 time= 0.62
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   1.83

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     551 steps. Energy=    -295.5880862       time=       0.53
 Minus side of path:                     459 steps. Energy=    -299.8039088       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5880862 0.71825         -294.8698409  4.9341         -299.8039088   9.996   9.716   3.502  22.561
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     2712.3    
 decide> The unconnected minima in the chain and their distances are:
     5       11.88     9     8        4.79     6     7        9.75     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.5067 Dev= 0.23% S= 12.18 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.09

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     526 steps. Energy=    -299.1929156       time=       0.45
 Minus side of path:                     438 steps. Energy=    -295.5185391       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.1929156  3.7062         -295.4866957 0.31843E-01     -295.5185391   9.368   8.450   9.119   8.663
        *NEW* (Placed in 10)                                    Known (#5)
 Unconnected minimum 10 found its way to F set.

 checkpair> Energies of the minima in the pair     6    8 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_U and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7124 Dev= 0.49% S= 7.41 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     504 steps. Energy=    -295.5880862       time=       0.43
 Minus side of path:                     492 steps. Energy=    -291.5392557       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.5880862  4.8956         -290.6925254 0.84673         -291.5392557   6.703   5.349   5.510  14.339
        Known (#8)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 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= 70 RMS= 3.2666 Dev= 10.13% S= 10.21 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     502 steps. Energy=    -286.3834905       time=       0.41
 Minus side of path:                     557 steps. Energy=    -291.5949692       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3834905 0.14282         -286.2406667  5.3543         -291.5949692   9.373   8.716   3.091  25.561
        Known (#1)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     2664.0    
 decide> The unconnected minima in the chain and their distances are:
    10       13.63     9    11        4.79     7     7        2.70    12 
 

 tryconnect> 140-iteration DNEB run for minima 9_U and 10_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.8319 Dev= 3.15% S= 16.32 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.89

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     432 steps. Energy=    -299.1929156       time=       0.35
 Minus side of path:                     569 steps. Energy=    -299.1929156       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.1929156  10.272         -288.9206718  10.272         -299.1929156  11.393   1.678   1.603  49.284
        Known (#10)                                             Known (#10)
 Alternative path found between members of the F set.

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

 tryconnect> 70-iteration DNEB run for minima 7_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 3.7510 Dev= 2.40% S= 7.48 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     496 steps. Energy=    -291.5392557       time=       0.41
 Minus side of path:                     515 steps. Energy=    -295.5880862       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5392557 0.66292         -290.8763374  4.7117         -295.5880862   8.884   6.858  11.546   6.842
        Known (#11)                                             Known (#6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.1264 Dev= 0.05% S= 2.70 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     483 steps. Energy=    -291.5949692       time=       0.39
 Minus side of path:                     477 steps. Energy=    -291.5392557       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.5949692 0.87943E-01     -291.5070264 0.32229E-01     -291.5392557   2.860   2.697   2.506  31.527
        Known (#12)                                             Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     3046.1    
 decide> The unconnected minima in the chain and their distances are:
     2       14.50     9 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 9_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.3675 Dev= 0.80% S= 15.28 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.23
 isnewts> transition state is the same as number        5 energy=     -295.4866956862
 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:                     510 steps. Energy=    -299.1929156       time=       0.43
 Minus side of path:                     542 steps. Energy=    -299.1929156       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.1929156  3.7062         -295.4866957  3.7062         -299.1929156  15.630   0.122   1.521  51.931
        Known (#10)                                             Known (#10)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     3350.5    
 decide> The unconnected minima in the chain and their distances are:
     5       11.88     9 
 

 tryconnect> 805-iteration DNEB run for minima 5_F and 9_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0150 Dev= 5.04% S= 19.95 time= 11.09
 Following    3 images are candidates for TS:    2   10   20  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          7
 DNEB run yielded 3 true transition state(s) time=   1.14
 isnewts> transition state is the same as number        5 energy=     -295.4866956862
 tryconnect> Will not repeat search for TS      1 same as TS      5

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     508 steps. Energy=    -299.1929156       time=       0.43
 Minus side of path:                     445 steps. Energy=    -299.8246743       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.1929156  2.7938         -296.3991121  3.4256         -299.8246743  13.891  11.379   9.495   8.320
        Known (#10)                                             *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     415 steps. Energy=    -299.8246743       time=       0.33
 Minus side of path:                     404 steps. Energy=    -299.8039088       time=       0.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.8246743 0.42797         -299.3967067 0.40720         -299.8039088   5.483   5.404   2.834  27.872
        Known (#13)                                             Known (#9)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   7     -286.3834905 0.14282        -286.2406667  5.3543        -291.5949692   9.373   8.716   3.091  25.561
  10     -291.5949692 0.87943E-01    -291.5070264 0.32229E-01    -291.5392557   2.860   2.697   2.506  31.527
   3     -291.5392557 0.84673        -290.6925254  4.8956        -295.5880862   6.703   5.349   5.509  14.340
   9     -295.5880862  4.7117        -290.8763374 0.66292        -291.5392557   8.884   6.858  11.546   6.842
   6     -291.5392557 0.84673        -290.6925254  4.8956        -295.5880862   6.703   5.349   5.510  14.339
   4     -295.5880862 0.71825        -294.8698409  4.9341        -299.8039088   9.996   9.716   3.502  22.561
  13     -299.8039088 0.40720        -299.3967067 0.42797        -299.8246743   5.483   5.404   2.834  27.872
  12     -299.8246743  3.4256        -296.3991121  2.7938        -299.1929156  13.891  11.379   9.495   8.320
   8     -299.1929156  10.272        -288.9206718  10.272        -299.1929156  11.393   1.678   1.603  49.284
   5     -299.1929156  3.7062        -295.4866957 0.31843E-01    -295.5185391   9.368   8.450   9.119   8.663
   2     -295.5185391  3.1232        -292.3953243  2.7474        -295.1427121   7.178   6.314   6.720  11.756

 Number of TS in the path       =     11
 Number of cycles               =      7

 Elapsed time=                                39.01
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             44554 time=          25.18 %= 64.6
 OPTIM> # of energy+gradient+Hessian calls=       614 time=           0.71 %=  1.8
