
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp33.ch.
                 Created on  5/28/12 at 12:11:12 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=    -292.6533924     RMS force=    0.8808481217E-06
 OPTIM> Final energy  =    -292.9870372     RMS force=    0.8888660499E-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=     1549.4    
 decide> The unconnected minima in the chain and their distances are:
     2       11.57     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2553 Dev= 0.25% S= 12.41 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.14

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     508 steps. Energy=    -292.5568731       time=       0.41
 Minus side of path:                     481 steps. Energy=    -291.7415147       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5568731  1.2180         -291.3388727 0.40264         -291.7415147   9.077   8.204  12.636   6.252
        *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=     822.30    
 decide> The unconnected minima in the chain and their distances are:
     2        7.12     3     4        7.73     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= 0.0579 Dev= 0.02% S= 7.14 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.57

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     515 steps. Energy=    -292.5568731       time=       0.41
 Minus side of path:                     511 steps. Energy=    -292.9870372       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5568731 0.16891         -292.3879602 0.59908         -292.9870372   7.352   7.116   2.721  29.029
        Known (#3)                                              Known (#2)
 Unconnected minimum 3 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5852 Dev= 0.10% S= 7.94 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     509 steps. Energy=    -292.6533924       time=       0.41
 Minus side of path:                     650 steps. Energy=    -290.6842684       time=       0.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6533924  3.5667         -289.0866686  1.5976         -290.6842684  14.694  13.069   3.476  22.727
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     806.56    
 decide> The unconnected minima in the chain and their distances are:
     3        9.31     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3340 Dev= 0.15% S= 9.68 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     512 steps. Energy=    -293.1884727       time=       0.41
 Minus side of path:                     565 steps. Energy=    -293.1049193       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1884727  3.7606         -289.4278534  3.6771         -293.1049193  12.572  11.446   4.552  17.355
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     467.64    
 decide> The unconnected minima in the chain and their distances are:
     3        6.44     6     6        5.86     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3156 Dev= 0.05% S= 6.61 time= 0.12
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     440 steps. Energy=    -291.7670669       time=       0.34
 Minus side of path:                     470 steps. Energy=    -292.2265726       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7670669 0.16599         -291.6010758 0.62550         -292.2265726   3.761   3.662   4.072  19.399
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2051 Dev= 0.08% S= 6.11 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     475 steps. Energy=    -293.1884727       time=       0.37
 Minus side of path:                     497 steps. Energy=    -292.6533924       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1884727 0.61315         -292.5753239 0.78069E-01     -292.6533924   6.278   5.862  12.489   6.326
        Known (#6)                                              Known (#1)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     395.41    
 decide> The unconnected minima in the chain and their distances are:
     3        6.44     8     9        5.04     6 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 6.4811 Dev= 1.10% S= 6.89 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     447 steps. Energy=    -292.5568731       time=       0.34
 Minus side of path:                     482 steps. Energy=    -293.4926879       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5568731 0.18533E-01     -292.5383402 0.95435         -293.4926879   4.459   4.421   2.834  27.872
        Known (#3)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8311 Dev= 0.06% S= 5.05 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.52

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     461 steps. Energy=    -292.4333160       time=       0.36
 Minus side of path:                     495 steps. Energy=    -293.1884727       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4333160 0.64726E-01     -292.3685896 0.81988         -293.1884727   4.153   4.107   3.382  23.356
        *NEW* (Placed in 11)                                    Known (#6)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 11 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     121.73    
 decide> The unconnected minima in the chain and their distances are:
    10        4.63     8     9        2.82    11 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4298 Dev= 0.40% S= 4.99 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   1.43

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     526 steps. Energy=    -293.4926879       time=       0.43
 Minus side of path:                     521 steps. Energy=    -291.7670669       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4926879  4.5087         -288.9839846  2.7831         -291.7670669  10.406   6.618   9.457   8.354
        Known (#10)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_U and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0820 Dev= 0.00% S= 2.82 time= 0.10
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.43

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     471 steps. Energy=    -292.4333160       time=       0.37
 Minus side of path:                     390 steps. Energy=    -292.2265726       time=       0.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4333160 0.20960         -292.2237123 0.28603E-02     -292.2265726   2.832   2.819   5.467  14.450
        Known (#11)                                             Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     110.12    
 decide> The unconnected minima in the chain and their distances are:
    12        4.79     8 
 

 checkpair> Energies of the minima in the pair     8   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 8_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6569 Dev= 0.83% S= 7.29 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   0.88
 isnewts> transition state is the same as number        9 energy=     -288.9839845614
 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:                     533 steps. Energy=    -293.4926879       time=       0.44
 Minus side of path:                     509 steps. Energy=    -291.7670669       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4926879  4.5087         -288.9839846  2.7831         -291.7670669  10.397   6.588   9.788   8.071
        Known (#10)                                             Known (#12)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     191.62    
 decide> The unconnected minima in the chain and their distances are:
    10        5.77     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5453 Dev= 0.30% S= 6.02 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.65
 isnewts> transition state is the same as number        5 energy=     -291.6010757549
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     486 steps. Energy=    -292.2265726       time=       0.39
 Minus side of path:                     461 steps. Energy=    -291.7670669       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2265726 0.62550         -291.6010758 0.16599         -291.7670669   3.761   3.662   4.074  19.393
        Known (#9)                                              Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     192.62    
 decide> The unconnected minima in the chain and their distances are:
    12        5.78     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.4278 Dev= 1.10% S= 7.09 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.86

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     640 steps. Energy=    -300.9787249       time=       0.55
 Minus side of path:                     504 steps. Energy=    -292.4333160       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249  10.514         -290.4644893  1.9688         -292.4333160  10.782   8.811   3.473  22.748
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     198.66    
 decide> The unconnected minima in the chain and their distances are:
    10        4.63     8 
 

 tryconnect> 350-iteration DNEB run for minima 8_S and 10_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8720372697    
 Double-ended search iterations= 350 RMS= 0.0333 Dev= 4.43% S= 8.68 time= 2.00
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.49

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     592 steps. Energy=    -293.1049193       time=       0.50
 Minus side of path:                     496 steps. Energy=    -292.2265726       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1049193  3.9486         -289.1563416  3.0702         -292.2265726  12.637  10.637   5.336  14.804
        Known (#7)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     220.24    
 decide> The unconnected minima in the chain and their distances are:
    12        4.79     8 
 

 checkpair> Energies of the minima in the pair     8   12 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 8_S and 12_F using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0282 Dev= 4.92% S= 9.94 time= 2.64
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.91
 isnewts> transition state is the same as number       13 energy=     -290.4644893045
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     640 steps. Energy=    -300.9787249       time=       0.55
 Minus side of path:                     500 steps. Energy=    -292.4333160       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249  10.514         -290.4644893  1.9688         -292.4333160  10.782   8.811   3.464  22.807
        Known (#13)                                             Known (#14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     233.76    
 decide> The unconnected minima in the chain and their distances are:
    12        4.98    14    14        4.79    11 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2091 Dev= 0.06% S= 5.05 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     474 steps. Energy=    -292.2265726       time=       0.38
 Minus side of path:                     441 steps. Energy=    -291.7670669       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2265726 0.62550         -291.6010758 0.16599         -291.7670669   3.761   3.662   4.073  19.397
        *NEW* (Placed in 15)                                    Known (#12)
 Unconnected minimum 15 found its way to F set.

 checkpair> Energies of the minima in the pair    11   14 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7091 Dev= 0.15% S= 7.32 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   0.59
 isnewts> transition state is the same as number       13 energy=     -290.4644893045
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 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:
    15        4.79     9 
 

 checkpair> Energies of the minima in the pair     9   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.2651 Dev= 0.81% S= 7.30 time= 0.11
 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       13 energy=     -290.4644893045
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     171.58    
 decide> The unconnected minima in the chain and their distances are:
    15        5.56    11 
 

 tryconnect> 70-iteration DNEB run for minima 11_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7766 Dev= 0.12% S= 7.85 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     492 steps. Energy=    -292.4333160       time=       0.39
 Minus side of path:                     635 steps. Energy=    -300.9787249       time=       0.55

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4333160  1.9688         -290.4644893  10.514         -300.9787249  10.782   8.811   3.480  22.698
        Known (#11)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     132.62    
 decide> The unconnected minima in the chain and their distances are:
    15        2.82    14    13        4.79    16 
 

 tryconnect> 70-iteration DNEB run for minima 14_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0393 Dev= 0.01% S= 2.82 time= 0.10
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.43

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     459 steps. Energy=    -292.4333160       time=       0.36
 Minus side of path:                     387 steps. Energy=    -292.2265726       time=       0.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4333160 0.20960         -292.2237123 0.28603E-02     -292.2265726   2.832   2.819   5.467  14.450
        Known (#14)                                             Known (#15)
 Unconnected minimum 14 found its way to F set.

 checkpair> Energies of the minima in the pair    13   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 7.7302 Dev= 3.98% S= 7.42 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     510 steps. Energy=    -300.6433962       time=       0.41
 Minus side of path:                     522 steps. Energy=    -300.6433962       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.6433962  6.3883         -294.2551427  6.3883         -300.6433962   7.935   4.821  19.378   4.077
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     171.58    
 decide> The unconnected minima in the chain and their distances are:
    14        5.56     9 
 

 tryconnect> 70-iteration DNEB run for minima 9_S and 14_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8084 Dev= 0.28% S= 7.91 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.62
 isnewts> transition state is the same as number       13 energy=     -290.4644893045
 tryconnect> Will not repeat search for TS      1 same as TS     13
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 18 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     192.62    
 decide> The unconnected minima in the chain and their distances are:
    15        5.78     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.6721 Dev= 1.43% S= 7.09 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=   0.84
 isnewts> transition state is the same as number       17 energy=     -290.4644893045
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     494 steps. Energy=    -292.4333160       time=       0.39
 Minus side of path:                     672 steps. Energy=    -300.9787249       time=       0.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4333160  1.9688         -290.4644893  10.514         -300.9787249  10.783   8.811   3.485  22.668
        Known (#11)                                             Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     210.45    
 decide> The unconnected minima in the chain and their distances are:
    13        4.72    18    17        4.72    16 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0852 Dev= 0.03% S= 4.83 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     438 steps. Energy=    -300.6433962       time=       0.33
 Minus side of path:                     522 steps. Energy=    -300.9787249       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.6433962 0.52894E-02     -300.6381067 0.34062         -300.9787249   4.882   4.722  11.263   7.014
        Known (#18)                                             Known (#13)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 16_S and 17_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1500 Dev= 0.02% S= 4.83 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     538 steps. Energy=    -300.9787249       time=       0.44
 Minus side of path:                     444 steps. Energy=    -300.6433962       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.9787249 0.34062         -300.6381067 0.52894E-02     -300.6433962   4.882   4.722  11.267   7.012
        Known (#16)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   6     -292.6533924 0.78069E-01    -292.5753239 0.61315        -293.1884727   6.278   5.862  12.489   6.326
   8     -293.1884727 0.81988        -292.3685896 0.64726E-01    -292.4333160   4.153   4.107   3.382  23.356
  17     -292.4333160  1.9688        -290.4644893  10.514        -300.9787249  10.782   8.811   3.480  22.698
  22     -300.9787249 0.34062        -300.6381067 0.52894E-02    -300.6433962   4.882   4.722  11.267   7.012
  19     -300.6433962  6.3883        -294.2551427  6.3883        -300.6433962   7.935   4.821  19.378   4.077
  21     -300.6433962 0.52894E-02    -300.6381067 0.34062        -300.9787249   4.882   4.722  11.263   7.014
  13     -300.9787249  10.514        -290.4644893  1.9688        -292.4333160  10.782   8.811   3.473  22.748
  18     -292.4333160 0.20960        -292.2237123 0.28603E-02    -292.2265726   2.832   2.819   5.467  14.450
  16     -292.2265726 0.62550        -291.6010758 0.16599        -291.7670669   3.761   3.662   4.073  19.397
   9     -291.7670669  2.7831        -288.9839846  4.5087        -293.4926879  10.406   6.618   9.457   8.354
   7     -293.4926879 0.95435        -292.5383402 0.18533E-01    -292.5568731   4.459   4.421   2.834  27.872
   2     -292.5568731 0.16891        -292.3879602 0.59908        -292.9870372   7.352   7.116   2.721  29.029

 Number of TS in the path       =     12
 Number of cycles               =     18

 Elapsed time=                                44.58
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             46691 time=          24.81 %= 55.7
 OPTIM> # of energy+gradient+Hessian calls=       744 time=           0.80 %=  1.8
