
 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)@comp35.ch.
                 Created on  5/28/12 at 11:55:25 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=    -296.9866534     RMS force=    0.8219912636E-06
 OPTIM> Final energy  =    -296.1808653     RMS force=    0.9805379809E-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=     4368.9    
 decide> The unconnected minima in the chain and their distances are:
     2       16.35     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 1.6258 Dev= 1.93% S= 18.91 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     449 steps. Energy=    -301.8294941       time=       0.37
 Minus side of path:                     455 steps. Energy=    -296.9738349       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  5.6965         -296.1330156 0.84082         -296.9738349  14.417  12.925  11.020   7.169
        *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=     1029.0    
 decide> The unconnected minima in the chain and their distances are:
     2        9.64     3     4        5.09     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.8876 Dev= 0.76% S= 10.46 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     448 steps. Energy=    -295.8485099       time=       0.37
 Minus side of path:                     503 steps. Energy=    -297.4092741       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8485099 0.39856         -295.4499449  1.9593         -297.4092741   5.281   4.461   9.334   8.464
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1467 Dev= 0.36% S= 7.62 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     478 steps. Energy=    -298.6002113       time=       0.40
 Minus side of path:                     458 steps. Energy=    -296.9738349       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.6002113  4.3032         -294.2970139  2.6768         -296.9738349  11.440   9.773  10.519   7.510
        *NEW* (Placed in 7)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     858.71    
 decide> The unconnected minima in the chain and their distances are:
     2        2.61     5     5        8.33     3     4        5.09     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0257 Dev= 0.09% S= 2.61 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=   0.39

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     393 steps. Energy=    -295.8485099       time=       0.31
 Minus side of path:                     415 steps. Energy=    -296.1808653       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8485099 0.89951E-02     -295.8395147 0.34135         -296.1808653   2.641   2.608   7.163  11.030
        Known (#5)                                              Known (#2)
 Unconnected minimum 5 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.6286 Dev= 0.35% S= 9.07 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.60
 isnewts> transition state is the same as number        2 energy=     -295.4499449176
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 5 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     491 steps. Energy=    -297.4092741       time=       0.41
 Minus side of path:                     443 steps. Energy=    -295.8485099       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.4092741  1.9593         -295.4499449 0.39856         -295.8485099   5.281   4.462   9.323   8.473
        Known (#6)                                              Known (#5)
 Alternative path found between members of the F set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 385 RMS= 0.0584 Dev= 3.33% S= 11.20 time= 2.50
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.63
 isnewts> transition state is the same as number        3 energy=     -294.2970139020
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     477 steps. Energy=    -298.6002113       time=       0.40
 Minus side of path:                     486 steps. Energy=    -296.9738349       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.6002113  4.3032         -294.2970139  2.6768         -296.9738349  11.440   9.775  10.571   7.473
        Known (#7)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1094.6    
 decide> The unconnected minima in the chain and their distances are:
     6        8.88     3     4        5.09     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_U and 6_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.1294 Dev= 0.63% S= 9.67 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   1.75

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     465 steps. Energy=    -291.9847950       time=       0.38
 Minus side of path:                     590 steps. Energy=    -297.4092741       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.9847950 0.85205E-01     -291.8995901  5.5097         -297.4092741  13.492  13.290   2.333  33.862
        *NEW* (Placed in 8)                                     Known (#6)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 735-iteration DNEB run for minima 1_S and 4_U using 21 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 735 RMS= 0.0398 Dev= 5.57% S= 11.95 time= 9.13
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.44
 isnewts> transition state is the same as number        3 energy=     -294.2970139020
 tryconnect> Will not repeat search for TS      1 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2334.2    
 decide> The unconnected minima in the chain and their distances are:
     5       10.39     7     7       10.66     1 
 

 tryconnect> 105-iteration DNEB run for minima 5_F and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6305 Dev= 0.64% S= 13.26 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        103
 DNEB run yielded 1 true transition state(s) time=   1.74

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     430 steps. Energy=    -292.5776833       time=       0.35
 Minus side of path:                     497 steps. Energy=    -296.2180558       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.5776833 0.12029         -292.4573956  3.7607         -296.2180558   9.205   8.477   7.718  10.236
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 7_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1688 Dev= 0.43% S= 11.20 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     435 steps. Energy=    -298.6002113       time=       0.35
 Minus side of path:                     446 steps. Energy=    -296.9866534       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.6002113  2.7163         -295.8838656  1.1028         -296.9866534  11.454  10.687  10.092   7.828
        Known (#7)                                              Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     690.03    
 decide> The unconnected minima in the chain and their distances are:
     2        5.52    10     9        8.05     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5155 Dev= 0.37% S= 7.18 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     431 steps. Energy=    -296.2180558       time=       0.35
 Minus side of path:                     444 steps. Energy=    -296.1808653       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.2180558  4.6116         -291.6064129  4.5745         -296.1808653   9.178   5.552  14.650   5.393
        Known (#10)                                             Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.3045 Dev= 0.55% S= 8.76 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     456 steps. Energy=    -293.9563025       time=       0.38
 Minus side of path:                     465 steps. Energy=    -292.5776833       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9563025  1.5882         -292.3680804 0.20960         -292.5776833   3.644   3.459  19.266   4.101
        *NEW* (Placed in 11)                                    Known (#9)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     379.11    
 decide> The unconnected minima in the chain and their distances are:
    11        7.24     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 11_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 1.2450 Dev= 0.83% S= 7.98 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     404 steps. Energy=    -293.9563025       time=       0.32
 Minus side of path:                     467 steps. Energy=    -297.5445508       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9563025 0.78951E-01     -293.8773519  3.6672         -297.5445508   9.094   8.399   7.783  10.150
        Known (#11)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     758.21    
 decide> The unconnected minima in the chain and their distances are:
    11        7.24     7 
 

 tryconnect> 560-iteration DNEB run for minima 7_S and 11_F using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.418498711    
 Double-ended search iterations= 560 RMS= 0.1342 Dev= 1.91% S= 10.11 time= 5.46
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.59

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     424 steps. Energy=    -294.7364287       time=       0.34
 Minus side of path:                     384 steps. Energy=    -298.3792414       time=       0.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.7364287  1.6975         -293.0389524  5.3403         -298.3792414   7.640   6.671   4.324  18.268
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     346.94    
 decide> The unconnected minima in the chain and their distances are:
    11        6.45    13    14        4.28     7 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4509 Dev= 0.71% S= 6.77 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     454 steps. Energy=    -293.9563025       time=       0.37
 Minus side of path:                     442 steps. Energy=    -295.9980760       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9563025 0.33061         -293.6256935  2.3724         -295.9980760   5.902   5.240   5.730  13.786
        Known (#11)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0630 Dev= 0.24% S= 4.29 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=   0.36

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     425 steps. Energy=    -298.6002113       time=       0.34
 Minus side of path:                     353 steps. Energy=    -298.3792414       time=       0.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.6002113 0.65623         -297.9439846 0.43526         -298.3792414   4.320   4.278   4.242  18.625
        Known (#7)                                              Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     290.34    
 decide> The unconnected minima in the chain and their distances are:
    15        6.62    13 
 

 tryconnect> 70-iteration DNEB run for minima 13_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1945 Dev= 0.46% S= 6.65 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     433 steps. Energy=    -295.9980760       time=       0.35
 Minus side of path:                     423 steps. Energy=    -294.7364287       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.9980760  2.4049         -293.5932023  1.1432         -294.7364287   6.914   6.622   4.080  19.363
        Known (#15)                                             Known (#13)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   9     -296.9866534  1.1028        -295.8838656  2.7163        -298.6002113  11.454  10.687  10.092   7.828
  15     -298.6002113 0.65623        -297.9439846 0.43526        -298.3792414   4.320   4.278   4.242  18.625
  13     -298.3792414  5.3403        -293.0389524  1.6975        -294.7364287   7.640   6.671   4.324  18.268
  16     -294.7364287  1.1432        -293.5932023  2.4049        -295.9980760   6.914   6.622   4.080  19.363
  14     -295.9980760  2.3724        -293.6256935 0.33061        -293.9563025   5.902   5.240   5.730  13.786
  11     -293.9563025  1.5882        -292.3680804 0.20960        -292.5776833   3.644   3.459  19.266   4.101
   8     -292.5776833 0.12029        -292.4573956  3.7607        -296.2180558   9.205   8.477   7.718  10.236
  10     -296.2180558  4.6116        -291.6064129  4.5745        -296.1808653   9.178   5.552  14.650   5.393

 Number of TS in the path       =      8
 Number of cycles               =     10

 Elapsed time=                                44.25
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             53989 time=          30.73 %= 69.4
 OPTIM> # of energy+gradient+Hessian calls=       594 time=           0.68 %=  1.5
