
 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: 3:46 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=    -297.0548353     RMS force=    0.9736204943E-06
 OPTIM> Final energy  =    -293.9329937     RMS force=    0.9273451912E-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=     1502.3    
 decide> The unconnected minima in the chain and their distances are:
     2       11.45     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 105 RMS= 61.4978 Dev= 45.66% S= 112.97 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   1.45

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     511 steps. Energy=    -297.0548353       time=       0.40
 Minus side of path:                     542 steps. Energy=    -291.2225435       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0548353  6.7581         -290.2967097 0.92583         -291.2225435  10.988   8.079   2.653  29.779
        *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=     995.52    
 decide> The unconnected minima in the chain and their distances are:
     2        9.60     4     3        4.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 280 RMS= 28.5504 Dev= 17.19% S= 19.12 time= 0.32
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.29

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     520 steps. Energy=    -298.7697561       time=       0.42
 Minus side of path:                     512 steps. Energy=    -300.9787249       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.7697561  5.3381         -293.4316651  7.5471         -300.9787249   6.947   5.642   5.782  13.663
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.2457 Dev= 1.18% S= 7.32 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   1.00

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     561 steps. Energy=    -295.0185830       time=       0.47
 Minus side of path:                     553 steps. Energy=    -297.0548353       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0185830  2.9721         -292.0464671  5.0084         -297.0548353  10.817   9.641   4.893  16.146
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1383.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.52     3     3        4.80     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 3_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 709 RMS= 19.5313 Dev= 1.19% S= 11.15 time= 1.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     485 steps. Energy=    -297.0253819       time=       0.37
 Minus side of path:                     489 steps. Energy=    -297.0548353       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0253819 0.97165         -296.0537297  1.0011         -297.0548353   2.843   2.679  27.378   2.886
        *NEW* (Placed in 8)                                     Known (#3)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     1    3 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 1_S and 3_U using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      9.523809524    
 Double-ended search iterations= 385 RMS= 0.4091 Dev= 6.82% S= 12.35 time= 2.48
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     503 steps. Energy=    -297.0337007       time=       0.39
 Minus side of path:                     531 steps. Energy=    -292.2658657       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0337007  8.9144         -288.1192649  4.1466         -292.2658657   6.321   5.295  10.892   7.253
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1022.9    
 decide> The unconnected minima in the chain and their distances are:
     2        9.50     8     8        5.49     1 
 

 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= 126 RMS= 15.8353 Dev= 63.49% S= 13.09 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     548 steps. Energy=    -299.2840590       time=       0.45
 Minus side of path:                     466 steps. Energy=    -293.9329937       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.2840590  5.4051         -293.8789547 0.54039E-01     -293.9329937   9.811   8.306   5.488  14.395
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 88 RMS= 4.7192 Dev= 13.46% S= 7.96 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.67
 isnewts> transition state is the same as number        4 energy=     -296.0537296850
 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:                     505 steps. Energy=    -297.0253819       time=       0.39
 Minus side of path:                     504 steps. Energy=    -297.0548353       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0253819 0.97165         -296.0537297  1.0011         -297.0548353   2.843   2.679  27.391   2.884
        Known (#8)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 11 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1163.2    
 decide> The unconnected minima in the chain and their distances are:
     2       10.29     9     9        4.20     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 878 RMS= 63.4591 Dev= 2.59% S= 11.51 time= 1.52
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.12

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     558 steps. Energy=    -295.0335421       time=       0.46
 Minus side of path:                     500 steps. Energy=    -292.7337021       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0335421  2.7337         -292.2998764 0.43383         -292.7337021   9.348   8.893   3.054  25.870
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.0478 Dev= 0.33% S= 4.20 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     470 steps. Energy=    -297.0548353       time=       0.36
 Minus side of path:                     482 steps. Energy=    -297.0337007       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0548353 0.68335E-01     -296.9865001 0.47201E-01     -297.0337007   4.215   4.200   2.763  28.593
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 13 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     930.51    
 decide> The unconnected minima in the chain and their distances are:
    11        9.70    13    12        2.64     7 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 99 RMS= 11.6610 Dev= 51.20% S= 13.80 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         76
 DNEB run yielded 1 true transition state(s) time=   1.34

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     563 steps. Energy=    -292.7337021       time=       0.46
 Minus side of path:                     525 steps. Energy=    -286.6818920       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.7337021  6.1368         -286.5968699 0.85022E-01     -286.6818920  14.791  14.484   2.004  39.420
        Known (#13)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 1.8777 Dev= 35.70% S= 2.74 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.54

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     467 steps. Energy=    -295.0185830       time=       0.36
 Minus side of path:                     500 steps. Energy=    -295.0335421       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0185830 0.98204         -294.0365388 0.99700         -295.0335421   2.806   2.641  27.528   2.870
        Known (#7)                                              Known (#12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     1179.2    
 decide> The unconnected minima in the chain and their distances are:
    11        4.12     5     5       10.35    13 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.4932 Dev= 2.31% S= 4.36 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     436 steps. Energy=    -298.7697561       time=       0.33
 Minus side of path:                     493 steps. Energy=    -299.2840590       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.7697561 0.15052         -298.6192385 0.66482         -299.2840590   5.043   4.119  19.164   4.122
        Known (#5)                                              Known (#11)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 105-iteration DNEB run for minima 5_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 107 RMS= 12.8336 Dev= 10.62% S= 25.34 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):        101
 DNEB run yielded 1 true transition state(s) time=   2.02

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     523 steps. Energy=    -298.7697561       time=       0.42
 Minus side of path:                     471 steps. Energy=    -295.3266641       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.7697561  4.1747         -294.5950830 0.73158         -295.3266641   8.074   6.876  16.347   4.833
        Known (#5)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1330.0    
 decide> The unconnected minima in the chain and their distances are:
     2       11.00    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= 807 RMS= 30.1998 Dev= 0.46% S= 12.20 time= 1.36
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     504 steps. Energy=    -292.2749225       time=       0.41
 Minus side of path:                     482 steps. Energy=    -292.4839419       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2749225 0.36728         -291.9076462 0.57630         -292.4839419   4.198   4.027   6.340  12.461
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     1213.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.62    16    16        2.59    10 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 121 RMS= 40.0813 Dev= 37.12% S= 67.92 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.05

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     600 steps. Energy=    -292.2749225       time=       0.55
 Minus side of path:                     515 steps. Energy=    -291.2279281       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2749225  2.1782         -290.0966853  1.1312         -291.2279281   9.550   5.645  10.808   7.310
        Known (#16)                                             *NEW* (Placed in 18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 10_S and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 70 RMS= 4.4089 Dev= 62.58% S= 2.72 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     496 steps. Energy=    -292.2658657       time=       0.39
 Minus side of path:                     512 steps. Energy=    -292.2749225       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2658657  1.0091         -291.2568006  1.0181         -292.2749225   2.749   2.588  27.325   2.891
        Known (#10)                                             Known (#16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 18 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     763.23    
 decide> The unconnected minima in the chain and their distances are:
     2        9.14    18 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 134 RMS= 5.1172 Dev= 13.88% S= 9.56 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   1.38

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     524 steps. Energy=    -297.0253819       time=       0.42
 Minus side of path:                     542 steps. Energy=    -291.2279281       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0253819  6.7418         -290.2835943 0.94433         -291.2279281  10.628   7.829   2.673  29.550
        Known (#8)                                              Known (#18)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 18 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1204.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.64    17 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 17_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 119 RMS= 39.7868 Dev= 33.17% S= 57.45 time= 0.21
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.00
 isnewts> transition state is the same as number       17 energy=     -290.2835942770
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     551 steps. Energy=    -291.2279281       time=       0.44
 Minus side of path:                     507 steps. Energy=    -297.0253819       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.2279281 0.94433         -290.2835943  6.7418         -297.0253819  10.628   7.829   2.676  29.520
        Known (#18)                                             Known (#8)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     1526.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.14    18 
 

 tryconnect> 735-iteration DNEB run for minima 2_F and 18_S using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      120.4076978    
 Double-ended search iterations= 735 RMS= 0.3094 Dev= 0.53% S= 9.84 time= 8.51
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         52
 DNEB run yielded 1 true transition state(s) time=   0.98
 isnewts> transition state is the same as number       17 energy=     -290.2835942770
 tryconnect> Will not repeat search for TS      1 same as TS     17
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1620.2    
 decide> The unconnected minima in the chain and their distances are:
     2       11.75    13 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 13_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      27.85962590    
 Double-ended search iterations= 135 RMS= 37.6845 Dev= 25.02% S= 54.19 time= 0.23
 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=   5.00
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1714.4    
 decide> The unconnected minima in the chain and their distances are:
     2        9.50     8 
 

 tryconnect> 735-iteration DNEB run for minima 2_F and 8_S using 21 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 735 RMS= 0.1824 Dev= 3.46% S= 13.56 time= 8.57
 Following    2 images are candidates for TS:    2   12  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=   1.11
 isnewts> transition state is the same as number        6 energy=     -293.8789546779
 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:                     468 steps. Energy=    -293.9329937       time=       0.37
 Minus side of path:                     571 steps. Energy=    -299.2840590       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9329937 0.54039E-01     -293.8789547  5.4051         -299.2840590   9.811   8.306   5.482  14.412
        Known (#2)                                              Known (#11)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     515 steps. Energy=    -297.0253819       time=       0.41
 Minus side of path:                     487 steps. Energy=    -298.0373891       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0253819  2.2061         -294.8192678  3.2181         -298.0373891   9.058   8.589   8.425   9.377
        Known (#8)                                              *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     94.169    
 decide> The unconnected minima in the chain and their distances are:
     2        4.55    19 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.7417 Dev= 0.79% S= 5.61 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number        6 energy=     -293.8789546779
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     188.34    
 decide> The unconnected minima in the chain and their distances are:
     2        4.55    19 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 19_S using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 350 RMS= 0.4283 Dev= 2.95% S= 6.56 time= 1.93
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.52
 isnewts> transition state is the same as number        6 energy=     -293.8789546779
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     282.51    
 decide> The unconnected minima in the chain and their distances are:
     2        4.55    19 
 

 tryconnect> 665-iteration DNEB run for minima 2_F and 19_S using 19 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 665 RMS= 0.0495 Dev= 5.26% S= 7.10 time= 6.96
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.52
 isnewts> transition state is the same as number        6 energy=     -293.8789546779
 tryconnect> Will not repeat search for TS      1 same as TS      6
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 19 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     397.96    
 decide> The unconnected minima in the chain and their distances are:
    11        7.36    19 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 19_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      16.28894627    
 Double-ended search iterations= 70 RMS= 0.4071 Dev= 2.13% S= 7.39 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     530 steps. Energy=    -299.2840590       time=       0.43
 Minus side of path:                     499 steps. Energy=    -298.0373891       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.2840590  1.9736         -297.3104763 0.72691         -298.0373891   8.401   7.357   3.428  23.049
        Known (#11)                                             Known (#19)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -297.0548353 0.68335E-01    -296.9865001 0.47201E-01    -297.0337007   4.215   4.200   2.763  28.593
   5     -297.0337007  8.9144        -288.1192649  4.1466        -292.2658657   6.321   5.295  10.892   7.253
  16     -292.2658657  1.0091        -291.2568006  1.0181        -292.2749225   2.749   2.588  27.325   2.891
  15     -292.2749225  2.1782        -290.0966853  1.1312        -291.2279281   9.550   5.645  10.808   7.310
  17     -291.2279281 0.94433        -290.2835943  6.7418        -297.0253819  10.628   7.829   2.673  29.550
  20     -297.0253819  2.2061        -294.8192678  3.2181        -298.0373891   9.058   8.589   8.425   9.377
  21     -298.0373891 0.72691        -297.3104763  1.9736        -299.2840590   8.401   7.357   3.428  23.049
   6     -299.2840590  5.4051        -293.8789547 0.54039E-01    -293.9329937   9.811   8.306   5.488  14.395

 Number of TS in the path       =      8
 Number of cycles               =     18

 Elapsed time=                                81.06
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            100708 time=          52.60 %= 64.9
 OPTIM> # of energy+gradient+Hessian calls=      1302 time=           1.38 %=  1.7
