
 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 12: 3:54 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=    -291.1856396     RMS force=    0.9189637484E-06
 OPTIM> Final energy  =    -297.9049917     RMS force=    0.9287964420E-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=     6999.0    
 decide> The unconnected minima in the chain and their distances are:
     2       19.13     1 
 

 tryconnect> 175-iteration DNEB run for minima 1_S and 2_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 1751 RMS= 3408.0136 Dev= 37.88% S= 44.77 time= 4.94
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.22

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     537 steps. Energy=    -291.1568451       time=       0.41
 Minus side of path:                     718 steps. Energy=    -297.9189556       time=       0.62

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1568451  2.1792         -288.9776909  8.9413         -297.9189556  14.330  10.411   4.716  16.752
        *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=     6564.3    
 decide> The unconnected minima in the chain and their distances are:
     2       18.71     3     3        2.70     1 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 3_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      55.16015368    
 Double-ended search iterations= 1373 RMS= 70.2791 Dev= 0.06% S= 19.43 time= 3.87
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   6.18

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 72 RMS= 9.9303 Dev= 50.40% S= 6.03 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     582 steps. Energy=    -296.7762081       time=       0.47
 Minus side of path:                     477 steps. Energy=    -291.1568451       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.7762081  5.6249         -291.1512874 0.55577E-02     -291.1568451  14.297  14.226   2.176  36.302
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1994.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.50     5     3        2.70     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 1051 RMS= 23.7423 Dev= 1.81% S= 205.35 time= 1.88
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):        102
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=   2.84

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     817 steps. Energy=    -292.3537083       time=       0.78
 Minus side of path:                     774 steps. Energy=    -296.8397357       time=       0.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3537083  6.5562         -285.7975064  11.042         -296.8397357  30.964  10.620   4.731  16.700
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     546 steps. Energy=    -293.3258867       time=       0.44
 Minus side of path:                     543 steps. Energy=    -293.3258867       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3258867  7.1419         -286.1840277  7.1419         -293.3258867   9.021   2.955  25.959   3.043
        *NEW* (Placed in 8)                                     Known (#8)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 210 RMS= 17.8047 Dev= 18.36% S= 29.65 time= 0.66
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         26
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=   1.22

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     596 steps. Energy=    -296.8042814       time=       0.51
 Minus side of path:                     459 steps. Energy=    -291.1856396       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8042814  5.6246         -291.1796710 0.59686E-02     -291.1856396  14.320  14.248   2.182  36.210
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     540 steps. Energy=    -291.1568451       time=       0.43
 Minus side of path:                     535 steps. Energy=    -291.1856396       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1568451 0.98750         -290.1693472  1.0163         -291.1856396   2.865   2.697  27.477   2.875
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2135.3    
 decide> The unconnected minima in the chain and their distances are:
     2       12.88     9 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 1051 RMS= 154.9920 Dev= 18.51% S= 52.37 time= 1.77
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         77
 Converged to TS (number of iterations):        130
 DNEB run yielded 2 true transition state(s) time=   3.62

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     507 steps. Energy=    -297.5068749       time=       0.40
 Minus side of path:                     472 steps. Energy=    -296.8042814       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749 0.79479         -296.7120857 0.92196E-01     -296.8042814   6.967   2.483  22.734   3.475
        *NEW* (Placed in 10)                                    Known (#9)
 Unconnected minimum 10 found its way to S set.

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     522 steps. Energy=    -297.5100786       time=       0.40
 Minus side of path:                     504 steps. Energy=    -294.1281485       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5100786  3.3848         -294.1252379 0.29106E-02     -294.1281485   5.797   5.738   4.829  16.358
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     2113.0    
 decide> The unconnected minima in the chain and their distances are:
     2       12.83    10 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 10_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 1051 RMS= 22.1717 Dev= 5.48% S= 132.68 time= 1.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        150
 DNEB run yielded 1 true transition state(s) time=   2.95
 tryconnect> Transition state with energy     -261.9836399     ignored, amide cis-trans isomerisation detected
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     3410.0    
 decide> The unconnected minima in the chain and their distances are:
     2        7.48     8     8       14.41     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 368 RMS= 20.7163 Dev= 14.46% S= 15.57 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     598 steps. Energy=    -291.3567740       time=       0.50
 Minus side of path:                     533 steps. Energy=    -292.7916935       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3567740  2.4978         -288.8590210  3.9327         -292.7916935   9.451   8.547   7.776  10.159
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 5_S and 8_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 77.8207 Dev= 48.71% S= 127.33 time= 0.32
 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=   4.85
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     2564.3    
 decide> The unconnected minima in the chain and their distances are:
     2        8.82    14    13       12.34     5 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 169 RMS= 92.2001 Dev= 31.77% S= 95.10 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     524 steps. Energy=    -293.3094143       time=       0.40
 Minus side of path:                     522 steps. Energy=    -293.3749602       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3094143 0.96568         -292.3437343  1.0312         -293.3749602   2.796   2.616  27.627   2.860
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 5_S and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 255 RMS= 10.8483 Dev= 27.80% S= 12.73 time= 0.43
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.77

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     589 steps. Energy=    -297.3472331       time=       0.48
 Minus side of path:                     529 steps. Energy=    -291.5769023       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3472331  7.0143         -290.3329677  1.2439         -291.5769023  12.067  11.098   2.545  31.041
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 18 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     1062.6    
 decide> The unconnected minima in the chain and their distances are:
     2        7.48     8     8        3.74    14    13        3.96    18    17        4.79    10 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 8_U using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3322.971292    
 Double-ended search iterations= 642 RMS= 63.6407 Dev= 20.78% S= 15.58 time= 6.01
 Following    2 images are candidates for TS:    4   10  
 Converged to TS (number of iterations):         74
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=   1.84

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     559 steps. Energy=    -297.9049917       time=       0.53
 Minus side of path:                     485 steps. Energy=    -292.4985367       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9049917  5.4801         -292.4249005 0.73636E-01     -292.4985367  12.750  12.183   5.658  13.962
        Known (#2)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to F set.

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     517 steps. Energy=    -293.3258867       time=       0.41
 Minus side of path:                     494 steps. Energy=    -297.9809898       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3258867  1.6196         -291.7062867  6.2747         -297.9809898   8.182   5.977   2.768  28.538
        Known (#8)                                              *NEW* (Placed in 20)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 8_U and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 7.4547 Dev= 48.93% S= 8.27 time= 0.08
 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 14 ...
 Plus  side of path:                     516 steps. Energy=    -292.7916935       time=       0.41
 Minus side of path:                     510 steps. Energy=    -293.3258867       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.7916935 0.10763         -292.6840642 0.64182         -293.3258867   3.918   3.738   3.586  22.029
        Known (#14)                                             Known (#8)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 13_U and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0866 Dev= 0.45% S= 3.99 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     534 steps. Energy=    -291.3567740       time=       0.42
 Minus side of path:                     530 steps. Energy=    -291.5769023       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.3567740 0.21675E-01     -291.3350989 0.24180         -291.5769023   4.306   3.962  10.703   7.381
        Known (#13)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      14.77455444    
 Double-ended search iterations= 70 RMS= 0.7824 Dev= 0.62% S= 4.89 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.69

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     510 steps. Energy=    -297.3472331       time=       0.40
 Minus side of path:                     513 steps. Energy=    -297.3253153       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3472331 0.99243         -296.3548010 0.97051         -297.3253153   2.853   2.687  27.558   2.867
        Known (#17)                                             *NEW* (Placed in 21)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 21 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     199.75    
 decide> The unconnected minima in the chain and their distances are:
     2        4.17    20    17        5.03     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 20_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 169 RMS= 25.2983 Dev= 43.12% S= 12.82 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         64
 DNEB run yielded 1 true transition state(s) time=   1.08

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     463 steps. Energy=    -297.9049917       time=       0.35
 Minus side of path:                     424 steps. Energy=    -297.8133556       time=       0.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9049917 0.95730E-01     -297.8092617 0.40939E-02     -297.8133556   1.654   1.612   5.472  14.437
        Known (#2)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      13.40095641    
 Double-ended search iterations= 70 RMS= 0.5156 Dev= 0.62% S= 5.14 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     497 steps. Energy=    -296.7762081       time=       0.38
 Minus side of path:                     511 steps. Energy=    -296.8042814       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.7762081 0.98793         -295.7882770  1.0160         -296.8042814   2.846   2.678  27.117   2.913
        Known (#5)                                              Known (#9)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     278.39    
 decide> The unconnected minima in the chain and their distances are:
    22        4.44    20    21        5.76    10 
 

 tryconnect> 70-iteration DNEB run for minima 20_U and 22_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 160 RMS= 22.1944 Dev= 38.18% S= 17.94 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   1.66
 isnewts> transition state is the same as number       12 energy=     -292.4249004657
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     569 steps. Energy=    -297.9049917       time=       0.46
 Minus side of path:                     507 steps. Energy=    -292.4985367       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9049917  5.4801         -292.4249005 0.73636E-01     -292.4985367  12.751  12.184   5.654  13.973
        Known (#2)                                              Known (#19)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 21_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 120 RMS= 8.6747 Dev= 41.46% S= 8.48 time= 0.13
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.64

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     508 steps. Energy=    -297.5068749       time=       0.40
 Minus side of path:                     505 steps. Energy=    -297.3253153       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749 0.33771         -297.1691607 0.15615         -297.3253153   5.933   5.759   7.032  11.234
        Known (#10)                                             Known (#21)
 Unconnected minimum 21 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 22 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     145.28    
 decide> The unconnected minima in the chain and their distances are:
     2        4.17    20 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 20_S using 9 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      216.2349257    
 Double-ended search iterations= 362 RMS= 35.9519 Dev= 23.30% S= 56.23 time= 1.82
 Following    3 images are candidates for TS:    3    5    8  
 Converged to TS (number of iterations):         52
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         35
 DNEB run yielded 3 true transition state(s) time=   2.17
 isnewts> transition state is the same as number       17 energy=     -297.8092616520
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     422 steps. Energy=    -297.8133556       time=       0.31
 Minus side of path:                     490 steps. Energy=    -297.9049917       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.8133556 0.40939E-02     -297.8092617 0.95730E-01     -297.9049917   1.654   1.612   5.471  14.441
        Known (#22)                                             Known (#2)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     487 steps. Energy=    -297.9809898       time=       0.38
 Minus side of path:                     492 steps. Energy=    -297.9049917       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9809898  4.9949         -292.9860742  4.9189         -297.9049917   4.987   4.174  18.360   4.303
        Known (#20)                                             Known (#2)

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     472 steps. Energy=    -297.9809898       time=       0.36
 Minus side of path:                     453 steps. Energy=    -297.9550534       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9809898 0.36426E-01     -297.9445634 0.10490E-01     -297.9550534   1.677   1.620   3.948  20.009
        Known (#20)                                             *NEW* (Placed in 23)
 Unconnected minimum 23 found its way to S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -291.1856396 0.59686E-02    -291.1796710  5.6246        -296.8042814  14.320  14.248   2.182  36.210
   7     -296.8042814 0.92196E-01    -296.7120857 0.79479        -297.5068749   6.967   2.483  22.734   3.475
  20     -297.5068749 0.33771        -297.1691607 0.15615        -297.3253153   5.933   5.759   7.032  11.234
  16     -297.3253153 0.97051        -296.3548010 0.99243        -297.3472331   2.853   2.687  27.558   2.867
  11     -297.3472331  7.0143        -290.3329677  1.2439        -291.5769023  12.067  11.098   2.545  31.041
  15     -291.5769023 0.24180        -291.3350989 0.21675E-01    -291.3567740   4.306   3.962  10.703   7.381
   9     -291.3567740  2.4978        -288.8590210  3.9327        -292.7916935   9.451   8.547   7.776  10.159
  14     -292.7916935 0.10763        -292.6840642 0.64182        -293.3258867   3.918   3.738   3.586  22.029
   4     -293.3258867  7.1419        -286.1840277  7.1419        -293.3258867   9.021   2.955  25.959   3.043
  13     -293.3258867  1.6196        -291.7062867  6.2747        -297.9809898   8.182   5.977   2.768  28.538
  22     -297.9809898  4.9949        -292.9860742  4.9189        -297.9049917   4.987   4.174  18.360   4.303

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

 Elapsed time=                                82.47
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             87952 time=          45.50 %= 55.2
 OPTIM> # of energy+gradient+Hessian calls=      1738 time=           1.82 %=  2.2
