
 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 11:33:54 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> *
 RDTITL> No title read.

      ***** LEVEL  1 WARNING FROM <RDTITL> *****
      ***** Title expected.
      ******************************************
      BOMLEV (  0) IS NOT REACHED. WRNLEV IS  5

  
 CHARMM>    BOMLev -5
 MISCOM> Setting BOMLev < -2 is NOT a good idea.
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 2
 Parameter: 0 <- "/HOME/BS360/C31A2-SAT39/TOPPAR"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp::
 OPNLGU> Unit  1 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/toph19_eef1_bs360.inp
 MAINIO> Residue topology file being read from unit   1.
 TITLE> * TOPOLOGY FILE FOR PROTEINS USING EXPLICIT HYDROGEN ATOMS: VERSION 19
 TITLE> * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * ALSO, TOPOLOGY FOR D-PROLINE (DPR) RESIDUE WAS ADDED.
 TITLE> * * T. LAZARIDIS: HERE THE IONIC SIDECHAINS AND TERMINI ARE NEUTRALIZED
 TITLE> * ALSO, A NEW ATOM TYPE HAS BEEN ADDED, CR, FOR 4-BONDED CARBON IN
 TITLE> * AROMATICS AND ARGININE. MODIFICATIONS ARE MARKED BY TL
 TITLE> *
 VCLOSE: Closing unit    1 with status "KEEP"
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp::
 OPNLGU> Unit  2 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/param19_eef1_bs360.inp

          PARAMETER FILE BEING READ FROM UNIT  2
 TITLE> * - PARAMETER FILE PARAM19 * S TRYGUBENKO: ASN, GLN AND TYR DIHEDRALS AND CTER IMPROPER WERE
 TITLE> * SYMMETRIZED TO ENSURE THAT ROTAMERS OF THESE RESIDUES HAVE THE SAME
 TITLE> * ENERGIES AND GEOMETRIES. VISIT HTTP://WWW.TRYGUB.COM/CHARMM/ROTAMERS/
 TITLE> * FOR MORE INFORMATION. UNSUPPORTED. USE THIS FILE AT YOUR OWN RISK.
 TITLE> * MODIFICATIONS ARE MARKED WITH SAT AND DAE.
 TITLE> * * PEPTIDE GEOMETRY FROM RAMACHANDRAN ET AL BBA 359:298 (1974)
 TITLE> * TORSIONS FROM HAGLER ET AL JACS 98:4600 (1976)
 TITLE> * JORGENSEN NONBOND PARAMETERS JACS 103:3976-3985 WITH 1-4 RC=1.80/0.1
 TITLE> *
 VCLOSE: Closing unit    2 with status "KEEP"
 MAINIO> Sequence information being read from unit   5.
 RDTITL> *

          RESIDUE SEQUENCE --     7 RESIDUES
          GLY ASN ASN GLN GLN ASN TYR 
 THE PATCH 'NTER' WILL BE USED FOR THE FIRST RESIDUE
 THE PATCH 'CTER' WILL BE USED FOR THE LAST  RESIDUE
 GENPSF> Segment   1 has been generated. Its identifier is SEG1.
 PSFSUM> PSF modified: NONBOND lists and IMAGE atoms cleared.
 PSFSUM> Summary of the structure file counters :
         Number of segments      =        1   Number of residues   =        7
         Number of atoms         =       79   Number of groups     =       33
         Number of bonds         =       79   Number of angles     =      113
         Number of dihedrals     =       48   Number of impropers  =       37
         Number of cross-terms   =        0
         Number of HB acceptors  =       14   Number of HB donors  =       20
         Number of NB exclusions =        3   Total charge =    0.00000
 VOPEN> Attempting to open::input.crd::
 OPNLGU> Unit 20 opened for READONLY access to input.crd
          SPATIAL COORDINATES BEING READ FROM UNIT 20
 TITLE> 79
 VCLOSE: Closing unit   20 with status "KEEP"

 NONBOND OPTION FLAGS: 
     ELEC     VDW      GROUps   RDIElec  SWITch   VGROup   VSWItch 
     BYGRoup  NOEXtnd  NOEWald 
 CUTNB  = 15.000 CTEXNB =999.000 CTONNB =  7.000 CTOFNB =  9.000
 WMIN   =  1.500 WRNMXD =  0.500 E14FAC =  0.400 EPS    =  1.000
 NBXMOD =      5
 There are        0 atom  pairs and        0 atom  exclusions.
 There are        0 group pairs and        0 group exclusions.
 <MAKINB> with mode   5 found    195 exclusions and    129 interactions(1-4)
 VOPEN> Attempting to open::/home/bs360/c31a2-sat39/toppar/solvpar.inp::
 OPNLGU> Unit 30 opened for READONLY access to /home/bs360/c31a2-sat39/toppar/solvpar.inp
 NBOND           79
 NTHETA          113
 NPHI           48

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           14
 chsetdihe> NOMEGAC            6
 chsetdihe> NSIDECHAIN           15
 chsetdihe> NCHIRAL            6

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            14
 chsetdihe> NOMEGACTOT=             6
 chsetdihe> NSIDECHAINTOT=            15
 chsetdihe> NCHIRALTOT=             6

 chsetdihe>            29  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1      79

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  237 Cartesian coordinates will be optimised for   79 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -291.4250170     RMS force=    0.9809288709E-06
 OPTIM> Final energy  =    -297.6893336     RMS force=    0.9765026582E-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=     33086.    
 decide> The unconnected minima in the chain and their distances are:
     2       32.10     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 2_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      60.81406943    
 Double-ended search iterations= 315 RMS= 4.8773 Dev= 2.91% S= 42.08 time= 1.56
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         64
 Converged to TS (number of iterations):         56
 DNEB run yielded 2 true transition state(s) time=   2.25

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     490 steps. Energy=    -291.8317617       time=       0.39
 Minus side of path:                     501 steps. Energy=    -291.6949305       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.8317617  1.0816         -290.7501559 0.94477         -291.6949305   4.304   3.675   8.462   9.336
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     633 steps. Energy=    -286.7926807       time=       0.54
 Minus side of path:                     550 steps. Energy=    -292.1587645       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.7926807 0.99044         -285.8022362  6.3565         -292.1587645  18.646   9.462   2.788  28.333
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     17583.    
 decide> The unconnected minima in the chain and their distances are:
     2       15.48     6     5       24.03     1 
 

 tryconnect> 140-iteration DNEB run for minima 2_F and 6_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.5939 Dev= 1.06% S= 16.92 time= 0.32
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   1.31

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     488 steps. Energy=    -294.3489692       time=       0.38
 Minus side of path:                     491 steps. Energy=    -296.9227884       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3489692  1.9288         -292.4201851  4.5026         -296.9227884   6.597   6.199   8.253   9.572
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     504 steps. Energy=    -292.1587645       time=       0.40
 Minus side of path:                     502 steps. Energy=    -292.0073299       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1587645  1.4731         -290.6856619  1.3217         -292.0073299   5.720   4.862   6.329  12.483
        Known (#6)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 1_S and 5_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1553 Dev= 1.02% S= 29.09 time= 0.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        115
 DNEB run yielded 1 true transition state(s) time=   2.03

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     509 steps. Energy=    -292.1108924       time=       0.42
 Minus side of path:                     457 steps. Energy=    -290.7059139       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1108924  2.2086         -289.9022887 0.80363         -290.7059139   6.055   5.760   3.700  21.353
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 11 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     12098.    
 decide> The unconnected minima in the chain and their distances are:
     2        2.78     8     7        8.97     9     5       20.69    11    10       13.58     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1419 Dev= 0.25% S= 2.80 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.50

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     466 steps. Energy=    -297.6893336       time=       0.36
 Minus side of path:                     440 steps. Energy=    -296.9227884       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.6893336 0.79606         -296.8932699 0.29519E-01     -296.9227884   2.873   2.777  12.239   6.455
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 7_F and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.6492 Dev= 0.05% S= 9.21 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         57
 DNEB run yielded 1 true transition state(s) time=   1.07

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     559 steps. Energy=    -294.3489692       time=       0.46
 Minus side of path:                     540 steps. Energy=    -290.6283335       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3489692  6.2285         -288.1204509  2.5079         -290.6283335  18.555  16.661   2.201  35.894
        Known (#7)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.

 tryconnect> 210-iteration DNEB run for minima 5_U and 11_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.566053647    
 Double-ended search iterations= 210 RMS= 0.2185 Dev= 2.14% S= 22.65 time= 0.74
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     524 steps. Energy=    -286.3951852       time=       0.42
 Minus side of path:                     582 steps. Energy=    -288.5234627       time=       0.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -286.3951852 0.37226         -286.0229248  2.5005         -288.5234627  15.799  14.149   6.607  11.957
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2434 Dev= 0.51% S= 15.68 time= 0.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.75

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     523 steps. Energy=    -292.1108924       time=       0.44
 Minus side of path:                     520 steps. Energy=    -292.3208531       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1108924  3.1218         -288.9890562  3.3318         -292.3208531  10.173   5.844  12.345   6.399
        Known (#10)                                             *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     6310.0    
 decide> The unconnected minima in the chain and their distances are:
    12        9.50     9     5       12.09    14    14       12.86    11    15       11.60     1 
 

 tryconnect> 70-iteration DNEB run for minima 9_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.9207 Dev= 0.92% S= 9.85 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
 isnewts> transition state is the same as number        7 energy=     -288.1204509079
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 10 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     531 steps. Energy=    -294.3489692       time=       0.43
 Minus side of path:                     544 steps. Energy=    -290.6283335       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3489692  6.2285         -288.1204509  2.5079         -290.6283335  18.549  16.656   2.207  35.796
        Known (#7)                                              Known (#12)
 Alternative path found between members of the F set.

 tryconnect> 105-iteration DNEB run for minima 5_U and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 5.5411 Dev= 0.35% S= 12.24 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         67
 DNEB run yielded 1 true transition state(s) time=   1.34

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     611 steps. Energy=    -293.4163758       time=       0.54
 Minus side of path:                     601 steps. Energy=    -286.7926807       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4163758  7.7597         -285.6566786  1.1360         -286.7926807  25.959  20.297   4.371  18.075
        *NEW* (Placed in 16)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 11_U and 14_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.5953 Dev= 1.20% S= 13.54 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     473 steps. Energy=    -288.5234627       time=       0.38
 Minus side of path:                     513 steps. Energy=    -290.0798842       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.5234627 0.11192         -288.4115389  1.6683         -290.0798842   7.203   6.802   7.762  10.178
        Known (#14)                                             *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 15_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0910 Dev= 0.02% S= 11.64 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     521 steps. Energy=    -292.3208531       time=       0.44
 Minus side of path:                     495 steps. Energy=    -291.4250170       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.3208531  1.1301         -291.1907619 0.23426         -291.4250170  11.791  11.602   2.288  34.524
        Known (#15)                                             Known (#1)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 17 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     2013.9    
 decide> The unconnected minima in the chain and their distances are:
    12        9.64     6    16       10.38    10 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 12_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4319 Dev= 0.34% S= 9.83 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.71
 isnewts> transition state is the same as number        7 energy=     -288.1204509080
 tryconnect> Will not repeat search for TS      1 same as TS      7

 tryconnect> 105-iteration DNEB run for minima 10_S and 16_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.3397 Dev= 0.17% S= 10.53 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.61

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     524 steps. Energy=    -291.1370884       time=       0.44
 Minus side of path:                     478 steps. Energy=    -292.1108924       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.1370884 0.38726         -290.7498253  1.3611         -292.1108924   6.078   5.878   1.983  39.832
        *NEW* (Placed in 18)                                    Known (#10)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 18 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     1585.3    
 decide> The unconnected minima in the chain and their distances are:
     7        8.97     9    16        5.23    18 
 

 tryconnect> 700-iteration DNEB run for minima 7_F and 9_U using 20 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 700 RMS= 0.0369 Dev= 5.18% S= 12.05 time= 7.61
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     505 steps. Energy=    -292.1587645       time=       0.40
 Minus side of path:                     489 steps. Energy=    -294.3489692       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.1587645  3.7091         -288.4497111  5.8993         -294.3489692  12.074  11.370   5.030  15.706
        Known (#6)                                              Known (#7)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 16_F and 18_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 5.2345 Dev= 0.81% S= 5.29 time= 0.08
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     498 steps. Energy=    -293.4163758       time=       0.41
 Minus side of path:                     445 steps. Energy=    -291.1370884       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4163758  2.2860         -291.1304200 0.66684E-02     -291.1370884   5.281   5.234   2.198  35.948
        Known (#16)                                             Known (#18)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  13     -291.4250170 0.23426        -291.1907619  1.1301        -292.3208531  11.791  11.602   2.288  34.524
   9     -292.3208531  3.3318        -288.9890562  3.1218        -292.1108924  10.173   5.844  12.345   6.399
  14     -292.1108924  1.3611        -290.7498253 0.38726        -291.1370884   6.078   5.878   1.983  39.832
  16     -291.1370884 0.66684E-02    -291.1304200  2.2860        -293.4163758   5.281   5.234   2.198  35.948
  11     -293.4163758  7.7597        -285.6566786  1.1360        -286.7926807  25.959  20.297   4.371  18.075
   2     -286.7926807 0.99044        -285.8022362  6.3565        -292.1587645  18.646   9.462   2.788  28.333
  15     -292.1587645  3.7091        -288.4497111  5.8993        -294.3489692  12.074  11.370   5.030  15.706
   3     -294.3489692  1.9288        -292.4201851  4.5026        -296.9227884   6.597   6.199   8.253   9.572
   6     -296.9227884 0.29519E-01    -296.8932699 0.79606        -297.6893336   2.873   2.777  12.239   6.455

 Number of TS in the path       =      9
 Number of cycles               =      6

 Elapsed time=                                42.01
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             48833 time=          25.76 %= 61.3
 OPTIM> # of energy+gradient+Hessian calls=       667 time=           0.72 %=  1.7
