
 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: 5 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=    -292.6597138     RMS force=    0.9181086655E-06
 OPTIM> Final energy  =    -293.9218658     RMS force=    0.9479051842E-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=     2494.9    
 decide> The unconnected minima in the chain and their distances are:
     2       13.56     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      39.20129138    
 Double-ended search iterations= 140 RMS= 49.8305 Dev= 44.97% S= 75.72 time= 0.32
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     498 steps. Energy=    -291.7670669       time=       0.40
 Minus side of path:                     541 steps. Energy=    -293.4926879       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.7670669  4.4832         -287.2838327  6.2089         -293.4926879   7.089   4.666  13.953   5.662
        *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=     1510.8    
 decide> The unconnected minima in the chain and their distances are:
     2        6.82     3     4       10.61     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 78 RMS= 20.2428 Dev= 33.84% S= 50.75 time= 0.09
 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 2 ...
 Plus  side of path:                     479 steps. Energy=    -292.2265726       time=       0.38
 Minus side of path:                     441 steps. Energy=    -291.7670669       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2265726 0.62550         -291.6010758 0.16599         -291.7670669   3.761   3.662   4.073  19.396
        *NEW* (Placed in 5)                                     Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 105 RMS= 0.7839 Dev= 0.60% S= 10.83 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     485 steps. Energy=    -292.0014343       time=       0.40
 Minus side of path:                     468 steps. Energy=    -293.4926879       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0014343 0.34777         -291.6536662  1.8390         -293.4926879   3.944   3.515   9.125   8.657
        *NEW* (Placed in 6)                                     Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1994.6    
 decide> The unconnected minima in the chain and their distances are:
     2        6.45     5     6       12.00     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 162 RMS= 19.6298 Dev= 52.93% S= 11.35 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.66
 isnewts> transition state is the same as number        2 energy=     -291.6010757549
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     471 steps. Energy=    -292.2265726       time=       0.37
 Minus side of path:                     468 steps. Energy=    -291.7670669       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2265726 0.62550         -291.6010758 0.16599         -291.7670669   3.761   3.662   4.074  19.393
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.76281563    
 Double-ended search iterations= 105 RMS= 0.3358 Dev= 0.35% S= 12.15 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     482 steps. Energy=    -293.1049193       time=       0.38
 Minus side of path:                     504 steps. Energy=    -292.6597138       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.1049193 0.59942         -292.5054963 0.15422         -292.6597138   5.306   5.238   2.635  29.983
        *NEW* (Placed in 7)                                     Known (#1)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1006.4    
 decide> The unconnected minima in the chain and their distances are:
     2        6.45     5     4        7.77     7 
 

 tryconnect> 490-iteration DNEB run for minima 2_F and 5_U using 14 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      732.2482091    
 Double-ended search iterations= 490 RMS= 5.7794 Dev= 1.42% S= 7.11 time= 3.95
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     522 steps. Energy=    -292.6533924       time=       0.45
 Minus side of path:                     497 steps. Energy=    -293.4956206       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6533924  4.3407         -288.3127168  5.1829         -293.4956206   7.258   6.978   4.058  19.468
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 0.3163 Dev= 1.05% S= 7.92 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   0.73
 isnewts> transition state is the same as number        3 energy=     -291.6536662214
 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:                     481 steps. Energy=    -292.0014343       time=       0.38
 Minus side of path:                     474 steps. Energy=    -293.4926879       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0014343 0.34777         -291.6536662  1.8390         -293.4926879   3.944   3.515   9.126   8.656
        Known (#6)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     842.32    
 decide> The unconnected minima in the chain and their distances are:
     2        4.55     9     9        4.17     5     6        8.77     7 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 99 RMS= 18.1568 Dev= 33.29% S= 36.86 time= 0.12
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.60

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     429 steps. Energy=    -293.9218658       time=       0.33
 Minus side of path:                     437 steps. Energy=    -293.7557711       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9218658 0.29427         -293.6275975 0.12817         -293.7557711   4.044   3.775   2.731  28.931
        Known (#2)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.1072 Dev= 0.95% S= 4.80 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.63

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     448 steps. Energy=    -292.4333160       time=       0.34
 Minus side of path:                     494 steps. Energy=    -293.1884727       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.4333160 0.64726E-01     -292.3685896 0.81988         -293.1884727   4.153   4.107   3.382  23.356
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_U and 7_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 0.7824 Dev= 1.06% S= 8.86 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     421 steps. Energy=    -292.0014343       time=       0.32
 Minus side of path:                     531 steps. Energy=    -293.1049193       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.0014343 0.48972E-02     -291.9965370  1.1084         -293.1049193   8.819   8.775   3.045  25.948
        Known (#6)                                              Known (#7)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     130.16    
 decide> The unconnected minima in the chain and their distances are:
    10        5.07     3 
 

 tryconnect> 70-iteration DNEB run for minima 3_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 134 RMS= 16.5580 Dev= 46.52% S= 13.40 time= 0.16
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   1.13

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     462 steps. Energy=    -287.3706552       time=       0.36
 Minus side of path:                     557 steps. Energy=    -292.4333160       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -287.3706552 0.72375         -286.6469046  5.7864         -292.4333160  12.661  10.840   3.819  20.686
        *NEW* (Placed in 13)                                    Known (#11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     137.07    
 decide> The unconnected minima in the chain and their distances are:
    10        5.16     5 
 

 tryconnect> 70-iteration DNEB run for minima 5_S and 10_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 108 RMS= 19.4987 Dev= 34.02% S= 31.68 time= 0.13
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     484 steps. Energy=    -293.7557711       time=       0.39
 Minus side of path:                     483 steps. Energy=    -292.1244687       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.7557711  4.1352         -289.6205407  2.5039         -292.1244687   7.639   6.325  15.039   5.253
        Known (#10)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     260.32    
 decide> The unconnected minima in the chain and their distances are:
    10        5.07     3 
 

 tryconnect> 385-iteration DNEB run for minima 3_S and 10_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 499 RMS= 1.6262 Dev= 1.13% S= 5.85 time= 3.13
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.70

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     524 steps. Energy=    -292.6533924       time=       0.42
 Minus side of path:                     486 steps. Energy=    -293.4956206       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.6533924  4.3922         -288.2611873  5.2344         -293.4956206   8.542   6.979   4.062  19.448
        Known (#8)                                              Known (#9)
 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      1 missing connections, weight=     274.14    
 decide> The unconnected minima in the chain and their distances are:
    10        5.16     5 
 

 tryconnect> 385-iteration DNEB run for minima 5_S and 10_F using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      428.1303623    
 Double-ended search iterations= 388 RMS= 6.8482 Dev= 23.14% S= 7.38 time= 2.45
 Following    1 images are candidates for TS:    8  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.90

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     505 steps. Energy=    -293.9328302       time=       0.40
 Minus side of path:                     491 steps. Energy=    -293.9218658       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9328302  5.8595         -288.0733108  5.8486         -293.9218658   6.424   4.719   2.853  27.689
        *NEW* (Placed in 15)                                    Known (#2)
 Unconnected minimum 15 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     117.32    
 decide> The unconnected minima in the chain and their distances are:
    15        4.56    12    11        2.82     5 
 

 tryconnect> 70-iteration DNEB run for minima 12_U and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      19.79931599    
 Double-ended search iterations= 164 RMS= 13.6480 Dev= 38.20% S= 10.85 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.19

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     517 steps. Energy=    -293.9328302       time=       0.41
 Minus side of path:                     453 steps. Energy=    -293.5178034       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9328302 0.49277         -293.4400641 0.77739E-01     -293.5178034   4.677   4.115  22.415   3.524
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0259 Dev= 0.17% S= 2.82 time= 0.08
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.44

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     390 steps. Energy=    -292.2265726       time=       0.29
 Minus side of path:                     461 steps. Energy=    -292.4333160       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2265726 0.28603E-02     -292.2237123 0.20960         -292.4333160   2.832   2.819   5.467  14.450
        Known (#5)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     189.85    
 decide> The unconnected minima in the chain and their distances are:
    15        4.56    12 
 

 tryconnect> 350-iteration DNEB run for minima 12_S and 15_F using 10 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      304.2642554    
 Double-ended search iterations= 352 RMS= 31.3803 Dev= 49.28% S= 17.94 time= 1.99
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=   1.46

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     496 steps. Energy=    -293.9328302       time=       0.39
 Minus side of path:                     500 steps. Energy=    -293.1884727       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9328302  4.9645         -288.9683227  4.2202         -293.1884727   5.629   4.563  19.789   3.992
        Known (#15)                                             Known (#12)

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     494 steps. Energy=    -293.9328302       time=       0.40
 Minus side of path:                     516 steps. Energy=    -295.1520610       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9328302  1.2290         -292.7038325  2.4482         -295.1520610   9.187   6.293  12.255   6.446
        Known (#15)                                             *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to F set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -292.6597138 0.15422        -292.5054963 0.59942        -293.1049193   5.306   5.238   2.635  29.983
  10     -293.1049193  1.1084        -291.9965370 0.48972E-02    -292.0014343   8.819   8.775   3.045  25.948
   3     -292.0014343 0.34777        -291.6536662  1.8390        -293.4926879   3.944   3.515   9.125   8.657
   1     -293.4926879  6.2089        -287.2838327  4.4832        -291.7670669   7.089   4.666  13.953   5.662
   2     -291.7670669 0.16599        -291.6010758 0.62550        -292.2265726   3.761   3.662   4.073  19.396
  16     -292.2265726 0.28603E-02    -292.2237123 0.20960        -292.4333160   2.832   2.819   5.467  14.450
   9     -292.4333160 0.64726E-01    -292.3685896 0.81988        -293.1884727   4.153   4.107   3.382  23.356
  17     -293.1884727  4.2202        -288.9683227  4.9645        -293.9328302   5.629   4.563  19.789   3.992
  14     -293.9328302  5.8595        -288.0733108  5.8486        -293.9218658   6.424   4.719   2.853  27.689

 Number of TS in the path       =      9
 Number of cycles               =     11

 Elapsed time=                                42.57
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             50386 time=          27.08 %= 63.6
 OPTIM> # of energy+gradient+Hessian calls=       636 time=           0.68 %=  1.6
