
 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)@comp32.ch.
                 Created on  5/28/12 at 11:31:47 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=    -291.8464436     RMS force=    0.9208322828E-06
 OPTIM> Final energy  =    -291.9360766     RMS force=    0.7586951166E-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=     612.10    
 decide> The unconnected minima in the chain and their distances are:
     2        8.49     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 2.4088 Dev= 1.10% S= 9.99 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     453 steps. Energy=    -291.8464436       time=       0.35
 Minus side of path:                     475 steps. Energy=    -291.7186403       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8464436 0.31410         -291.5323479 0.18629         -291.7186403   5.775   5.526   7.706  10.251
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     264.87    
 decide> The unconnected minima in the chain and their distances are:
     2        6.42     3 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.0448 Dev= 2.86% S= 8.35 time= 0.08
 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=   4.42
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     529.74    
 decide> The unconnected minima in the chain and their distances are:
     2        6.42     3 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 3_S using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 490 RMS= 0.3235 Dev= 6.79% S= 15.01 time= 3.83
 Following    2 images are candidates for TS:    5   13  
 Converged to TS (number of iterations):         25
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=   5.02

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     609 steps. Energy=    -293.5789804       time=       0.53
 Minus side of path:                     563 steps. Energy=    -293.5844867       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5789804  3.6929         -289.8861210  3.6984         -293.5844867  15.546  11.336   2.079  37.992
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     794.61    
 decide> The unconnected minima in the chain and their distances are:
     2        6.42     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      20.78928179    
 Double-ended search iterations= 805 RMS= 0.1619 Dev= 3.54% S= 13.79 time= 10.33
 Following    2 images are candidates for TS:    7   21  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=   1.20
 isnewts> transition state is the same as number        2 energy=     -289.8861210488
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     612 steps. Energy=    -293.5789804       time=       0.53
 Minus side of path:                     571 steps. Energy=    -293.5844867       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5789804  3.6929         -289.8861210  3.6984         -293.5844867  15.547  11.336   2.077  38.027
        Known (#4)                                              Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     503 steps. Energy=    -291.9360766       time=       0.40
 Minus side of path:                     477 steps. Energy=    -291.7186403       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9360766  3.3072         -288.6288322  3.0898         -291.7186403   7.241   4.379   6.769  11.671
        *NEW* (Placed in 6)                                     Known (#3)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     110.22    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     6 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.4119 Dev= 3.25% S= 7.28 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     593 steps. Energy=    -293.5844867       time=       0.50
 Minus side of path:                     620 steps. Energy=    -293.5789804       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5844867  3.6984         -289.8861210  3.6929         -293.5789804  15.545  11.336   2.080  37.985
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     220.45    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     6 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 2_F and 6_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      22.92018318    
 Double-ended search iterations= 385 RMS= 0.2926 Dev= 6.16% S= 8.44 time= 2.58
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.70
 isnewts> transition state is the same as number        2 energy=     -289.8861210488
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     330.67    
 decide> The unconnected minima in the chain and their distances are:
     2        4.79     6 
 

 checkpair> Energies of the minima in the pair     2    6 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 2_F and 6_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 1211 RMS= 0.7549 Dev= 13.50% S= 22.38 time= 13.64
 Following    3 images are candidates for TS:    1   11   20  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         44
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=   2.10
 isnewts> transition state is the same as number        2 energy=     -289.8861210488
 tryconnect> Will not repeat search for TS      2 same as TS      2

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     574 steps. Energy=    -293.6180525       time=       0.48
 Minus side of path:                     458 steps. Energy=    -291.9360766       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6180525  1.7020         -291.9160170 0.20060E-01     -291.9360766   8.412   8.017   2.880  27.427
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     450 steps. Energy=    -291.9360766       time=       0.35
 Minus side of path:                     564 steps. Energy=    -293.6180525       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9360766 0.20060E-01     -291.9160170  1.7020         -293.6180525   8.412   8.017   2.881  27.424
        Known (#6)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     110.25    
 decide> The unconnected minima in the chain and their distances are:
     9        4.80    10 
 

 checkpair> Energies of the minima in the pair     9   10 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_F and 10_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 2.4111 Dev= 5.40% S= 7.25 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.84
 isnewts> transition state is the same as number        5 energy=     -289.8861210488
 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:                     570 steps. Energy=    -293.5844867       time=       0.47
 Minus side of path:                     618 steps. Energy=    -293.5789804       time=       0.54

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5844867  3.6984         -289.8861210  3.6929         -293.5789804  15.546  11.335   2.080  37.982
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     220.50    
 decide> The unconnected minima in the chain and their distances are:
     9        4.80    10 
 

 checkpair> Energies of the minima in the pair     9   10 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 9_F and 10_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      30.71523756    
 Double-ended search iterations= 777 RMS= 0.7651 Dev= 4.76% S= 19.64 time= 5.20
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.75
 tryconnect> Transition state with energy     -165.1320965     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     330.75    
 decide> The unconnected minima in the chain and their distances are:
     9        4.80    10 
 

 checkpair> Energies of the minima in the pair     9   10 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 9_F and 10_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 1697 RMS= 0.0583 Dev= 5.96% S= 32.08 time= 19.31
 Following    3 images are candidates for TS:    4   10   17  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         47
 Converged to TS (number of iterations):         12
 DNEB run yielded 3 true transition state(s) time=   1.98

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     574 steps. Energy=    -293.6180525       time=       0.48
 Minus side of path:                     590 steps. Energy=    -293.5789804       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6180525  2.9841         -290.6339052  2.9451         -293.5789804  14.321   8.329   5.990  13.190
        Known (#9)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     583 steps. Energy=    -293.5789804       time=       0.50
 Minus side of path:                     553 steps. Energy=    -293.4362752       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5789804  3.1745         -290.4044715  3.0318         -293.4362752  15.098  12.683   3.162  24.984
        Known (#8)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     557 steps. Energy=    -293.6180525       time=       0.46
 Minus side of path:                     584 steps. Energy=    -293.5789804       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6180525  2.9841         -290.6339052  2.9451         -293.5789804  14.321   8.328   6.009  13.148
        Known (#10)                                             Known (#4)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     110.14    
 decide> The unconnected minima in the chain and their distances are:
     8        4.79     4 
 

 checkpair> Energies of the minima in the pair     4    8 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_S and 8_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 3.9292 Dev= 3.49% S= 7.35 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     569 steps. Energy=    -295.2904535       time=       0.50
 Minus side of path:                     476 steps. Energy=    -293.5789804       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.2904535  1.8576         -293.4328581 0.14612         -293.5789804  10.981  10.153   2.789  28.326
        *NEW* (Placed in 12)                                    Known (#4)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     110.23    
 decide> The unconnected minima in the chain and their distances are:
     7        4.79     5 
 

 checkpair> Energies of the minima in the pair     5    7 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 5_S and 7_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.5729 Dev= 5.22% S= 7.20 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=   0.70
 isnewts> transition state is the same as number        5 energy=     -289.8861210488
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     184.57    
 decide> The unconnected minima in the chain and their distances are:
     9        5.69     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5176 Dev= 0.01% S= 5.72 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     500 steps. Energy=    -293.6180525       time=       0.40
 Minus side of path:                     483 steps. Energy=    -293.5844867       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.6180525 0.77651E-01     -293.5404013 0.44085E-01     -293.5844867   5.814   5.694   2.839  27.828
        Known (#9)                                              Known (#5)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -291.8464436 0.31410        -291.5323479 0.18629        -291.7186403   5.775   5.526   7.706  10.251
   4     -291.7186403  3.0898        -288.6288322  3.3072        -291.9360766   7.241   4.379   6.769  11.671
   7     -291.9360766 0.20060E-01    -291.9160170  1.7020        -293.6180525   8.412   8.017   2.881  27.424
  11     -293.6180525  2.9841        -290.6339052  2.9451        -293.5789804  14.321   8.328   6.009  13.148
   2     -293.5789804  3.6929        -289.8861210  3.6984        -293.5844867  15.546  11.336   2.079  37.992
  13     -293.5844867 0.44085E-01    -293.5404013 0.77651E-01    -293.6180525   5.814   5.694   2.839  27.828
   6     -293.6180525  1.7020        -291.9160170 0.20060E-01    -291.9360766   8.412   8.017   2.880  27.427

 Number of TS in the path       =      7
 Number of cycles               =     13

 Elapsed time=                                88.79
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            124649 time=          66.50 %= 74.9
 OPTIM> # of energy+gradient+Hessian calls=       947 time=           1.07 %=  1.2
