
 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: 0:48 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=    -291.2504556     RMS force=    0.9673741234E-06
 OPTIM> Final energy  =    -289.8325875     RMS force=    0.8366813870E-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=     10646.    
 decide> The unconnected minima in the chain and their distances are:
     2       22.00     1 
 

 tryconnect> 210-iteration DNEB run for minima 1_S and 2_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.4797 Dev= 1.13% S= 26.08 time= 0.73
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   1.29

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     527 steps. Energy=    -291.1045187       time=       0.45
 Minus side of path:                     566 steps. Energy=    -292.2905436       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1045187  6.6167         -284.4877905  7.8028         -292.2905436  13.651  11.750   6.333  12.475
        *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=     4455.2    
 decide> The unconnected minima in the chain and their distances are:
     2       14.67     3     4       10.91     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0890 Dev= 0.10% S= 14.91 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     568 steps. Energy=    -292.0777594       time=       0.50
 Minus side of path:                     480 steps. Energy=    -290.7197134       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0777594  1.3618         -290.7159463 0.37670E-02     -290.7197134   6.789   6.702   5.711  13.834
        *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= 1.2991 Dev= 1.36% S= 13.53 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.29

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     452 steps. Energy=    -292.2905436       time=       0.36
 Minus side of path:                     470 steps. Energy=    -292.1870821       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2905436  1.0164         -291.2741641 0.91292         -292.1870821   2.849   2.686  28.281   2.793
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      4 missing connections, weight=     2421.6    
 decide> The unconnected minima in the chain and their distances are:
     2       11.25     6     5        3.74     3     4        4.79     7     8        9.42     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0410 Dev= 0.02% S= 11.28 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     495 steps. Energy=    -289.8325875       time=       0.39
 Minus side of path:                     521 steps. Energy=    -290.7197134       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.8325875 0.13201         -289.7005823  1.0191         -290.7197134  11.323  11.250   2.336  33.816
        Known (#2)                                              Known (#6)
 Unconnected minimum 6 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= 0.3246 Dev= 1.23% S= 3.85 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     468 steps. Energy=    -291.1045187       time=       0.38
 Minus side of path:                     527 steps. Energy=    -292.0777594       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1045187 0.14440         -290.9601155  1.1176         -292.0777594   4.502   3.744   3.606  21.907
        Known (#3)                                              Known (#5)
 Unconnected minimum 3 found its way to F set.

 checkpair> Energies of the minima in the pair     4    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.9146 Dev= 0.89% S= 7.57 time= 0.08
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   6.41

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4856 Dev= 0.72% S= 10.32 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   0.92

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     522 steps. Energy=    -292.1870821       time=       0.44
 Minus side of path:                     479 steps. Energy=    -292.0618307       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1870821  3.5432         -288.6438980  3.4179         -292.0618307   8.461   7.704   5.978  13.215
        Known (#8)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1143.7    
 decide> The unconnected minima in the chain and their distances are:
     4        5.49     8     7        9.93     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7407 Dev= 0.91% S= 8.12 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=   0.64

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     474 steps. Energy=    -292.1870821       time=       0.39
 Minus side of path:                     439 steps. Energy=    -292.2905436       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1870821 0.91292         -291.2741641  1.0164         -292.2905436   2.849   2.686  28.280   2.794
        *NEW* (Placed in 10)                                    Known (#4)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6851 Dev= 0.80% S= 10.83 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.73
 isnewts> transition state is the same as number        3 energy=     -291.2741640937
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     479 steps. Energy=    -292.1870821       time=       0.39
 Minus side of path:                     459 steps. Energy=    -292.2905436       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1870821 0.91292         -291.2741641  1.0164         -292.2905436   2.850   2.686  28.290   2.793
        Known (#8)                                              Known (#7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1141.6    
 decide> The unconnected minima in the chain and their distances are:
    10       10.45     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 10_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.7809 Dev= 0.90% S= 13.05 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         73
 DNEB run yielded 1 true transition state(s) time=   1.33

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     533 steps. Energy=    -292.1870821       time=       0.48
 Minus side of path:                     501 steps. Energy=    -292.8974138       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1870821  2.1499         -290.0372050  2.8602         -292.8974138   7.123   5.324   6.453  12.242
        Known (#8)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     562.18    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79     8    11        7.68     1 
 

 checkpair> Energies of the minima in the pair     8   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2067 Dev= 0.59% S= 7.56 time= 0.09
 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=   6.48

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5257 Dev= 0.33% S= 8.65 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     614 steps. Energy=    -292.8974138       time=       0.54
 Minus side of path:                     491 steps. Energy=    -291.2504556       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8974138  1.9037         -290.9937172 0.25674         -291.2504556   9.165   7.696   8.605   9.180
        Known (#11)                                             Known (#1)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     165.78    
 decide> The unconnected minima in the chain and their distances are:
    10        5.49     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6572 Dev= 1.46% S= 8.14 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.63
 isnewts> transition state is the same as number        7 energy=     -291.2741640937
 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:                     481 steps. Energy=    -292.1870821       time=       0.39
 Minus side of path:                     473 steps. Energy=    -292.2905436       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1870821 0.91292         -291.2741641  1.0164         -292.2905436   2.849   2.686  28.279   2.794
        Known (#10)                                             Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     220.14    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79     7 
 

 checkpair> Energies of the minima in the pair     4    7 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_F and 7_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 385 RMS= 0.4984 Dev= 7.82% S= 16.15 time= 2.72
 Following    2 images are candidates for TS:    5   10  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         92
 DNEB run yielded 2 true transition state(s) time=   2.56

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     569 steps. Energy=    -292.2905436       time=       0.49
 Minus side of path:                     548 steps. Energy=    -287.2364816       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2905436  7.6584         -284.6321610  2.6043         -287.2364816  18.509  12.632   3.348  23.594
        Known (#4)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     533 steps. Energy=    -289.0242985       time=       0.45
 Minus side of path:                     594 steps. Energy=    -292.2905436       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.0242985  3.2590         -285.7652653  6.5253         -292.2905436  15.344  13.053   3.043  25.965
        *NEW* (Placed in 13)                                    Known (#7)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 13 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     220.14    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79     8 
 

 checkpair> Energies of the minima in the pair     8   10 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 8_S and 10_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 385 RMS= 0.1946 Dev= 4.72% S= 15.99 time= 2.70
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time=   1.95

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     485 steps. Energy=    -286.3568692       time=       0.40
 Minus side of path:                     497 steps. Energy=    -286.8282503       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3568692 0.55473E-01     -286.3013958 0.52685         -286.8282503   4.150   4.064   3.697  21.368
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     573 steps. Energy=    -292.1870821       time=       0.49
 Minus side of path:                     530 steps. Energy=    -287.2218987       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1870821  7.5602         -284.6269010  2.5950         -287.2218987  18.442  12.642   3.356  23.538
        Known (#10)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     330.20    
 decide> The unconnected minima in the chain and their distances are:
     4        4.79     7 
 

 checkpair> Energies of the minima in the pair     4    7 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 4_F and 7_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 700 RMS= 1.2928 Dev= 3.58% S= 14.14 time= 8.16
 Following    2 images are candidates for TS:    9   16  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         48
 DNEB run yielded 2 true transition state(s) time=   2.01
 isnewts> transition state is the same as number       12 energy=     -284.6321609759
 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:                     593 steps. Energy=    -292.2905436       time=       0.51
 Minus side of path:                     554 steps. Energy=    -287.2364816       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2905436  7.6584         -284.6321610  2.6043         -287.2364816  18.511  12.635   3.346  23.613
        Known (#4)                                              Known (#12)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     522 steps. Energy=    -290.1723215       time=       0.44
 Minus side of path:                     556 steps. Energy=    -290.1723215       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1723215  3.0648         -287.1074847  3.0648         -290.1723215   9.752   4.859  18.942   4.171
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     330.21    
 decide> The unconnected minima in the chain and their distances are:
    10        4.79     8 
 

 checkpair> Energies of the minima in the pair     8   10 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 8_S and 10_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      63.85477290    
 Double-ended search iterations= 700 RMS= 0.7286 Dev= 5.05% S= 14.91 time= 8.19
 Following    2 images are candidates for TS:    5   12  
 Converged to TS (number of iterations):         48
 Converged to TS (number of iterations):         50
 DNEB run yielded 2 true transition state(s) time=   1.88
 isnewts> transition state is the same as number       15 energy=     -284.6269009874
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     563 steps. Energy=    -290.0656332       time=       0.49
 Minus side of path:                     527 steps. Energy=    -290.0656332       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0656332  3.0760         -286.9896373  3.0760         -290.0656332   9.767   4.866  18.860   4.189
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     606 steps. Energy=    -292.1870821       time=       0.53
 Minus side of path:                     528 steps. Energy=    -287.2218987       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1870821  7.5602         -284.6269010  2.5950         -287.2218987  18.447  12.654   3.327  23.748
        Known (#10)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 20 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     331.57    
 decide> The unconnected minima in the chain and their distances are:
    10        5.49     7 
 

 tryconnect> 420-iteration DNEB run for minima 7_S and 10_F using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 420 RMS= 0.2390 Dev= 3.92% S= 14.03 time= 2.94
 Following    2 images are candidates for TS:    3    8  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=   2.00
 isnewts> transition state is the same as number       17 energy=     -287.1074847152
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       15 energy=     -284.6269009874
 tryconnect> Will not repeat search for TS      2 same as TS     15

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     516 steps. Energy=    -290.1723215       time=       0.43
 Minus side of path:                     565 steps. Energy=    -290.1723215       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.1723215  3.0648         -287.1074847  3.0648         -290.1723215   9.754   4.867  18.847   4.192
        Known (#17)                                             Known (#18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 20 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     331.57    
 decide> The unconnected minima in the chain and their distances are:
     4        5.49     8 
 

 tryconnect> 420-iteration DNEB run for minima 4_F and 8_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      4.155206549    
 Double-ended search iterations= 420 RMS= 0.2796 Dev= 2.72% S= 15.28 time= 2.94
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):         54
 DNEB run yielded 2 true transition state(s) time=   2.12
 isnewts> transition state is the same as number       15 energy=     -284.6269009874
 tryconnect> Will not repeat search for TS      1 same as TS     15
 isnewts> transition state is the same as number       18 energy=     -286.9896373147
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     526 steps. Energy=    -290.0656332       time=       0.44
 Minus side of path:                     573 steps. Energy=    -290.0656332       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0656332  3.0760         -286.9896373  3.0760         -290.0656332   9.774   4.882  18.669   4.232
        Known (#20)                                             Known (#19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     367.04    
 decide> The unconnected minima in the chain and their distances are:
    10        7.16    11 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.6470 Dev= 1.31% S= 9.74 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   1.32

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     473 steps. Energy=    -296.2829535       time=       0.39
 Minus side of path:                     484 steps. Energy=    -292.8974138       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.2829535  4.7912         -291.4917739  1.4056         -292.8974138   7.832   6.845   7.176  11.010
        *NEW* (Placed in 21)                                    Known (#11)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 21 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     476.62    
 decide> The unconnected minima in the chain and their distances are:
     4        7.81    11 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.6184 Dev= 1.16% S= 10.16 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.68

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     476 steps. Energy=    -293.0073751       time=       0.39
 Minus side of path:                     484 steps. Energy=    -292.8974138       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0073751  1.0146         -291.9927875 0.90463         -292.8974138   2.875   2.713  28.349   2.787
        *NEW* (Placed in 22)                                    Known (#11)
 Unconnected minimum 22 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     366.34    
 decide> The unconnected minima in the chain and their distances are:
     4        7.16    22 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 22_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.3266 Dev= 1.00% S= 9.64 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        177
 DNEB run yielded 1 true transition state(s) time=   3.22

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     563 steps. Energy=    -292.8259145       time=       0.48
 Minus side of path:                     545 steps. Energy=    -293.0137940       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.8259145  2.9385         -289.8874604  3.1263         -293.0137940  12.963   8.747   7.498  10.536
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 24 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     418.95    
 decide> The unconnected minima in the chain and their distances are:
    10        7.48    22 
 

 tryconnect> 70-iteration DNEB run for minima 10_F and 22_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7062 Dev= 0.85% S= 9.98 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number       23 energy=     -291.9927874631
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     488 steps. Energy=    -293.0073751       time=       0.40
 Minus side of path:                     505 steps. Energy=    -292.8974138       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0073751  1.0146         -291.9927875 0.90463         -292.8974138   2.875   2.713  28.312   2.790
        Known (#22)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 24 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     437.21    
 decide> The unconnected minima in the chain and their distances are:
     4        7.55    24    24        1.82    22 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 3.0623 Dev= 0.87% S= 9.84 time= 0.08
 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 26 ...
 Plus  side of path:                     531 steps. Energy=    -292.2905436       time=       0.45
 Minus side of path:                     509 steps. Energy=    -293.0073751       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2905436  2.1603         -290.1302062  2.8772         -293.0073751   7.192   5.317   6.513  12.129
        Known (#4)                                              *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 22_S and 24_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0124 Dev= 0.20% S= 1.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     468 steps. Energy=    -293.0073751       time=       0.38
 Minus side of path:                     441 steps. Energy=    -293.0137940       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0073751 0.23580E-01     -292.9837954 0.29999E-01     -293.0137940   1.825   1.817  10.224   7.727
        Known (#22)                                             Known (#24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     109.99    
 decide> The unconnected minima in the chain and their distances are:
    25        4.79    22 
 

 checkpair> Energies of the minima in the pair    22   25 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 22_S and 25_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5741 Dev= 1.67% S= 7.76 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.05

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     529 steps. Energy=    -293.0137940       time=       0.46
 Minus side of path:                     505 steps. Energy=    -292.8259145       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0137940  3.7460         -289.2677636  3.5582         -292.8259145   8.824   7.480   5.549  14.237
        Known (#24)                                             *NEW* (Placed in 26)
 Unconnected minimum 26 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 26 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     134.16    
 decide> The unconnected minima in the chain and their distances are:
    25        5.12    24 
 

 tryconnect> 70-iteration DNEB run for minima 24_S and 25_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8376 Dev= 1.61% S= 8.04 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     528 steps. Energy=    -293.0137940       time=       0.45
 Minus side of path:                     519 steps. Energy=    -292.8259145       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0137940  3.7460         -289.2677636  3.5582         -292.8259145   8.824   7.480   5.545  14.247
        *NEW* (Placed in 27)                                    Known (#23)
 Unconnected minimum 27 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 27 minima and 29 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     5.9944    
 decide> The unconnected minima in the chain and their distances are:
    25        1.82    27 
 

 tryconnect> 70-iteration DNEB run for minima 25_F and 27_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.0175 Dev= 0.14% S= 1.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.46

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     454 steps. Energy=    -293.0073751       time=       0.37
 Minus side of path:                     443 steps. Energy=    -293.0137940       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.0073751 0.23580E-01     -292.9837954 0.29999E-01     -293.0137940   1.825   1.817  10.224   7.727
        Known (#25)                                             Known (#27)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -291.2504556 0.25674        -290.9937172  1.9037        -292.8974138   9.165   7.696   8.605   9.180
  23     -292.8974138 0.90463        -291.9927875  1.0146        -293.0073751   2.875   2.713  28.349   2.787
  27     -293.0073751 0.23580E-01    -292.9837954 0.29999E-01    -293.0137940   1.825   1.817  10.224   7.727
  24     -293.0137940  3.1263        -289.8874604  2.9385        -292.8259145  12.963   8.747   7.498  10.536
  29     -292.8259145  3.5582        -289.2677636  3.7460        -293.0137940   8.824   7.480   5.545  14.247
  30     -293.0137940 0.29999E-01    -292.9837954 0.23580E-01    -293.0073751   1.825   1.817  10.224   7.727
  26     -293.0073751  2.8772        -290.1302062  2.1603        -292.2905436   7.192   5.317   6.513  12.129
   1     -292.2905436  7.8028        -284.4877905  6.6167        -291.1045187  13.651  11.750   6.333  12.475
   5     -291.1045187 0.14440        -290.9601155  1.1176        -292.0777594   4.502   3.744   3.606  21.907
   2     -292.0777594  1.3618        -290.7159463 0.37670E-02    -290.7197134   6.789   6.702   5.711  13.834
   4     -290.7197134  1.0191        -289.7005823 0.13201        -289.8325875  11.323  11.250   2.336  33.816

 Number of TS in the path       =     11
 Number of cycles               =     21

 Elapsed time=                               104.30
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            105983 time=          58.82 %= 56.4
 OPTIM> # of energy+gradient+Hessian calls=      2078 time=           2.50 %=  2.4
