
 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 11:43:23 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

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

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

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

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

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

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

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

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

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

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

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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.5270599     RMS force=    0.8739033563E-06
 OPTIM> Final energy  =    -290.7445270     RMS force=    0.9245068781E-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=     500.74    
 decide> The unconnected minima in the chain and their distances are:
     2        7.94     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7288 Dev= 0.96% S= 10.08 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         81
 DNEB run yielded 1 true transition state(s) time=   1.36

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     620 steps. Energy=    -290.0198627       time=       0.53
 Minus side of path:                     788 steps. Energy=    -292.6986257       time=       0.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0198627  4.1251         -285.8947278  6.8039         -292.6986257  32.028  26.990   1.991  39.679
        *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      2 steps with      2 missing connections, weight=     971.46    
 decide> The unconnected minima in the chain and their distances are:
     2        6.89     3     3        8.64     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1389 Dev= 0.06% S= 6.98 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     478 steps. Energy=    -290.0198627       time=       0.40
 Minus side of path:                     528 steps. Energy=    -290.5270599       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0198627 0.42698E-01     -289.9771646 0.54990         -290.5270599   7.328   7.279   1.769  44.655
        Known (#3)                                              *NEW* (Placed in 5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8901 Dev= 1.19% S= 10.02 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     522 steps. Energy=    -290.5270599       time=       0.44
 Minus side of path:                     490 steps. Energy=    -290.0198627       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5270599 0.54990         -289.9771646 0.42698E-01     -290.0198627   7.328   7.279   1.769  44.657
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     364.81    
 decide> The unconnected minima in the chain and their distances are:
     2        6.34     5     5        4.79     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1172 Dev= 0.23% S= 6.49 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     511 steps. Energy=    -290.5270599       time=       0.41
 Minus side of path:                     518 steps. Energy=    -290.7445270       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5270599 0.18866         -290.3384032 0.40612         -290.7445270   6.608   6.341   6.733  11.734
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1940 Dev= 0.97% S= 7.42 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     576 steps. Energy=    -294.4329309       time=       0.48
 Minus side of path:                     546 steps. Energy=    -290.0198627       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  5.9755         -288.4574618  1.5624         -290.0198627  11.832   9.838   5.953  13.271
        *NEW* (Placed in 7)                                     Known (#3)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     110.28    
 decide> The unconnected minima in the chain and their distances are:
     3        4.80     6 
 

 checkpair> Energies of the minima in the pair     3    6 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7711 Dev= 0.42% S= 7.58 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.96

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     535 steps. Energy=    -295.6584236       time=       0.44
 Minus side of path:                     538 steps. Energy=    -291.1944375       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6584236  5.7475         -289.9108777  1.2836         -291.1944375  12.310  10.996   2.419  32.651
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     196.72    
 decide> The unconnected minima in the chain and their distances are:
     5        5.48     9     9        3.18     1 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8826 Dev= 0.72% S= 7.28 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number        2 energy=     -289.9771646158
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     527 steps. Energy=    -290.5270599       time=       0.43
 Minus side of path:                     487 steps. Energy=    -290.0198627       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5270599 0.54990         -289.9771646 0.42698E-01     -290.0198627   7.328   7.279   1.769  44.648
        Known (#5)                                              Known (#3)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1325 Dev= 0.30% S= 3.23 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     517 steps. Energy=    -290.5270599       time=       0.42
 Minus side of path:                     519 steps. Energy=    -291.1944375       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5270599 0.56304         -289.9640195  1.2304         -291.1944375   4.226   3.179   9.260   8.532
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     220.40    
 decide> The unconnected minima in the chain and their distances are:
     5        4.79     1 
 

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 1_S and 5_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 385 RMS= 0.1180 Dev= 4.91% S= 11.76 time= 2.56
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):        119
 DNEB run yielded 2 true transition state(s) time=   3.18
 isnewts> transition state is the same as number        8 energy=     -289.9640195360
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        1 energy=     -285.8947277944
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     526 steps. Energy=    -290.5270599       time=       0.43
 Minus side of path:                     508 steps. Energy=    -291.1944375       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5270599 0.56304         -289.9640195  1.2304         -291.1944375   4.226   3.179   9.249   8.542
        Known (#1)                                              Known (#9)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     627 steps. Energy=    -290.0198627       time=       0.54
 Minus side of path:                     788 steps. Energy=    -292.6507789       time=       0.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.0198627  4.1251         -285.8947278  6.7561         -292.6507789  29.594  22.984   2.398  32.938
        Known (#3)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     220.56    
 decide> The unconnected minima in the chain and their distances are:
     3        4.80     6 
 

 checkpair> Energies of the minima in the pair     3    6 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 3_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      2.678483190    
 Double-ended search iterations= 385 RMS= 0.4560 Dev= 4.85% S= 11.17 time= 2.64
 Following    2 images are candidates for TS:    6   12  
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   1.62
 isnewts> transition state is the same as number        5 energy=     -288.4574618064
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        6 energy=     -289.9108777229
 tryconnect> Try the path again for ts      2 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:                     591 steps. Energy=    -294.4329309       time=       0.50
 Minus side of path:                     537 steps. Energy=    -290.0198627       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.4329309  5.9755         -288.4574618  1.5624         -290.0198627  11.831   9.838   5.964  13.245
        Known (#7)                                              Known (#3)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     521 steps. Energy=    -291.1944375       time=       0.42
 Minus side of path:                     529 steps. Energy=    -295.6584236       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1944375  1.2836         -289.9108777  5.7475         -295.6584236  12.309  10.997   2.423  32.605
        Known (#9)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     251.61    
 decide> The unconnected minima in the chain and their distances are:
     3        6.31     8 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2406 Dev= 0.59% S= 8.87 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   1.75

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     673 steps. Energy=    -295.6584236       time=       0.60
 Minus side of path:                     647 steps. Energy=    -291.8984672       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6584236  8.4153         -287.2431696  4.6553         -291.8984672  35.323  30.973   2.619  30.163
        Known (#8)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     329.16    
 decide> The unconnected minima in the chain and their distances are:
     5        5.48     9 
 

 tryconnect> 420-iteration DNEB run for minima 5_F and 9_S using 12 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 420 RMS= 0.0569 Dev= 3.60% S= 11.07 time= 2.79
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.15
 isnewts> transition state is the same as number        5 energy=     -288.4574618064
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     330.59    
 decide> The unconnected minima in the chain and their distances are:
     5        4.79     1 
 

 checkpair> Energies of the minima in the pair     1    5 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 1_S and 5_F using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 700 RMS= 0.2566 Dev= 9.19% S= 18.10 time= 7.75
 Following    3 images are candidates for TS:    3    5   13  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         59
 DNEB run yielded 3 true transition state(s) time=   2.30
 isnewts> transition state is the same as number        8 energy=     -289.9640195360
 tryconnect> Will not repeat search for TS      1 same as TS      8
 isnewts> transition state is the same as number        6 energy=     -289.9108777228
 tryconnect> Will not repeat search for TS      2 same as TS      6
 isnewts> transition state is the same as number        5 energy=     -288.4574618064
 tryconnect> Will not repeat search for TS      3 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     330.84    
 decide> The unconnected minima in the chain and their distances are:
     3        4.80     6 
 

 checkpair> Energies of the minima in the pair     3    6 are the same - checking distance ...

 tryconnect> 700-iteration DNEB run for minima 3_F and 6_S using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      94.34258183    
 Double-ended search iterations= 700 RMS= 0.8811 Dev= 5.75% S= 11.06 time= 7.95
 Following    2 images are candidates for TS:    7   18  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         40
 DNEB run yielded 2 true transition state(s) time=   1.58
 isnewts> transition state is the same as number        5 energy=     -288.4574618064
 tryconnect> Will not repeat search for TS      1 same as TS      5
 isnewts> transition state is the same as number        6 energy=     -289.9108777229
 tryconnect> Will not repeat search for TS      2 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 11 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     464.34    
 decide> The unconnected minima in the chain and their distances are:
     7        7.74     8 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7611 Dev= 0.70% S= 9.34 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     524 steps. Energy=    -295.6584236       time=       0.43
 Minus side of path:                     556 steps. Energy=    -294.4329309       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.6584236  2.6939         -292.9645205  1.4684         -294.4329309  10.114   7.775  10.687   7.392
        Known (#8)                                              Known (#7)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -290.5270599 0.56304        -289.9640195  1.2304        -291.1944375   4.226   3.179   9.260   8.532
   6     -291.1944375  1.2836        -289.9108777  5.7475        -295.6584236  12.310  10.996   2.419  32.651
  14     -295.6584236  2.6939        -292.9645205  1.4684        -294.4329309  10.114   7.775  10.687   7.392
   5     -294.4329309  5.9755        -288.4574618  1.5624        -290.0198627  11.832   9.838   5.953  13.271
   2     -290.0198627 0.42698E-01    -289.9771646 0.54990        -290.5270599   7.328   7.279   1.769  44.655
   4     -290.5270599 0.18866        -290.3384032 0.40612        -290.7445270   6.608   6.341   6.733  11.734

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

 Elapsed time=                                58.15
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             71637 time=          37.82 %= 65.0
 OPTIM> # of energy+gradient+Hessian calls=       887 time=           0.94 %=  1.6
