
 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 12:11:54 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


 natintsetup, NATOMS           79
 cartres            7
 KeyInt>> Using natural internal coordinates. # of coords =        231
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         44      2388
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -290.3650447     RMS force=    0.9982552332E-06
 OPTIM> Final energy  =    -297.0304022     RMS force=    0.9426226053E-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=     12817.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.40     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 2_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3349 Dev= 2.37% S= 31.25 time= 0.95
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         87
 Converged to TS (number of iterations):         85
 DNEB run yielded 2 true transition state(s) time=   3.02

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     533 steps. Energy=    -292.2459201       time=       0.42
 Minus side of path:                     668 steps. Energy=    -297.1957067       time=       0.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2459201  2.1708         -290.0751207  7.1206         -297.1957067  18.056  16.081   2.460  32.111
        *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:                     509 steps. Energy=    -297.3730826       time=       0.40
 Minus side of path:                     488 steps. Energy=    -293.1887923       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3730826  4.4679         -292.9051817 0.28361         -293.1887923  11.408  10.229   3.049  25.912
        *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      5 steps with      3 missing connections, weight=     5423.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.59     6     5        7.19     4     3       15.69     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8874 Dev= 0.16% S= 11.27 time= 0.20
 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=   9.07

 tryconnect> 70-iteration DNEB run for minima 4_U and 5_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2226 Dev= 0.60% S= 9.28 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     479 steps. Energy=    -297.3730826       time=       0.37
 Minus side of path:                     503 steps. Energy=    -297.0253819       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.3730826 0.69848         -296.6746032 0.35078         -297.0253819   4.144   3.967   9.033   8.746
        Known (#5)                                              *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1967 Dev= 1.70% S= 16.47 time= 0.32
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   0.53

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     747 steps. Energy=    -297.5068749       time=       0.67
 Minus side of path:                     542 steps. Energy=    -290.3650447       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  7.2968         -290.2101152 0.15493         -290.3650447  15.902  15.159   1.956  40.399
        *NEW* (Placed in 8)                                     Known (#1)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     3922.5    
 decide> The unconnected minima in the chain and their distances are:
     2       10.59     6     7        8.43     4     3        9.83     8 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.644356330    
 Double-ended search iterations= 805 RMS= 0.0280 Dev= 5.08% S= 16.95 time= 10.22
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     482 steps. Energy=    -298.7697561       time=       0.38
 Minus side of path:                     503 steps. Energy=    -297.0304022       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.7697561  3.4428         -295.3269990  1.7034         -297.0304022   9.665   5.769   6.460  12.228
        *NEW* (Placed in 9)                                     Known (#2)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 2.9897 Dev= 0.90% S= 10.41 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.67

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     471 steps. Energy=    -296.8065632       time=       0.36
 Minus side of path:                     521 steps. Energy=    -297.0253819       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.8065632 0.35135E-01     -296.7714286 0.25395         -297.0253819   5.003   4.878   7.308  10.809
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 8_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3879 Dev= 0.17% S= 10.12 time= 0.10
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.01

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     537 steps. Energy=    -297.5068749       time=       0.42
 Minus side of path:                     473 steps. Energy=    -295.8098260       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.5068749  1.6986         -295.8082762 0.15498E-02     -295.8098260   6.149   6.077   7.236  10.917
        Known (#8)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      4 missing connections, weight=     773.10    
 decide> The unconnected minima in the chain and their distances are:
     9        7.66     6     7        4.80    11    10        3.90     4     3        5.37    12 
 

 tryconnect> 70-iteration DNEB run for minima 6_U and 9_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1887 Dev= 0.12% S= 7.74 time= 0.11
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.62

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     589 steps. Energy=    -299.2840590       time=       0.49
 Minus side of path:                     474 steps. Energy=    -293.1887923       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.2840590  6.0988         -293.1852446 0.35477E-02     -293.1887923   6.973   6.911   3.794  20.821
        *NEW* (Placed in 13)                                    Known (#6)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7   11 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.0092 Dev= 1.39% S= 7.31 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.83

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     548 steps. Energy=    -295.0335421       time=       0.45
 Minus side of path:                     561 steps. Energy=    -297.0253819       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0335421  2.9634         -292.0701546  4.9552         -297.0253819  10.840   9.657   4.903  16.113
        *NEW* (Placed in 14)                                    Known (#7)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 4_U and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2894 Dev= 0.04% S= 3.93 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     502 steps. Energy=    -297.1957067       time=       0.39
 Minus side of path:                     494 steps. Energy=    -296.8065632       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.1957067 0.73046         -296.4652448 0.34132         -296.8065632   4.031   3.900  11.018   7.170
        Known (#4)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.8815 Dev= 1.83% S= 5.73 time= 0.10
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     573 steps. Energy=    -295.8098260       time=       0.46
 Minus side of path:                     507 steps. Energy=    -292.2459201       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.8098260  3.9360         -291.8738691 0.37205         -292.2459201   6.731   5.367   2.536  31.151
        Known (#12)                                             Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     290.32    
 decide> The unconnected minima in the chain and their distances are:
     9        4.12    13     7        4.80    11 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2012 Dev= 0.34% S= 4.36 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     500 steps. Energy=    -299.2840590       time=       0.40
 Minus side of path:                     439 steps. Energy=    -298.7697561       time=       0.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -299.2840590 0.66482         -298.6192385 0.15052         -298.7697561   5.043   4.119  19.161   4.123
        Known (#13)                                             Known (#9)
 Unconnected minimum 13 found its way to F set.

 checkpair> Energies of the minima in the pair     7   11 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 7_F and 11_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 385 RMS= 0.2622 Dev= 8.25% S= 11.82 time= 2.52
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.80

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     520 steps. Energy=    -292.2749225       time=       0.41
 Minus side of path:                     521 steps. Energy=    -297.0152333       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2749225  4.1364         -288.1385220  8.8767         -297.0152333   6.230   5.238  11.134   7.095
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 16 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     240.31    
 decide> The unconnected minima in the chain and their distances are:
     5        6.22    11 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 11_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0385 Dev= 0.50% S= 8.44 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.00
 isnewts> transition state is the same as number        9 energy=     -292.0701545559
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     543 steps. Energy=    -295.0335421       time=       0.44
 Minus side of path:                     559 steps. Energy=    -297.0253819       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0335421  2.9634         -292.0701546  4.9552         -297.0253819  10.840   9.657   4.904  16.111
        Known (#14)                                             Known (#7)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      2 missing connections, weight=     294.26    
 decide> The unconnected minima in the chain and their distances are:
     7        3.92    16    16        6.16    11 
 

 tryconnect> 70-iteration DNEB run for minima 7_F and 16_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0236 Dev= 0.01% S= 3.92 time= 0.10
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=   0.45

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     459 steps. Energy=    -297.0253819       time=       0.35
 Minus side of path:                     451 steps. Energy=    -297.0152333       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0253819 0.59227E-01     -296.9661554 0.49078E-01     -297.0152333   3.933   3.919   2.559  30.874
        Known (#7)                                              Known (#16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 16_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7241 Dev= 0.13% S= 8.59 time= 0.11
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     546 steps. Energy=    -295.0335421       time=       0.45
 Minus side of path:                     559 steps. Energy=    -297.0253819       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0335421  2.9634         -292.0701546  4.9552         -297.0253819  10.840   9.658   4.899  16.124
        *NEW* (Placed in 17)                                    Known (#11)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     109.97    
 decide> The unconnected minima in the chain and their distances are:
    14        4.79    17 
 

 checkpair> Energies of the minima in the pair    14   17 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 14_F and 17_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9203 Dev= 0.60% S= 7.30 time= 0.11
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number       16 energy=     -292.0701545559
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     556 steps. Energy=    -295.0335421       time=       0.46
 Minus side of path:                     560 steps. Energy=    -297.0253819       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -295.0335421  2.9634         -292.0701546  4.9552         -297.0253819  10.840   9.657   4.908  16.096
        Known (#17)                                             Known (#11)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     219.93    
 decide> The unconnected minima in the chain and their distances are:
    14        4.79    17 
 

 checkpair> Energies of the minima in the pair    14   17 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 14_F and 17_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 385 RMS= 0.6713 Dev= 4.53% S= 13.17 time= 2.58
 Following    2 images are candidates for TS:    4    9  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=   1.00
 isnewts> transition state is the same as number       16 energy=     -292.0701545559
 tryconnect> Will not repeat search for TS      2 same as TS     16

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     561 steps. Energy=    -297.0253819       time=       0.46
 Minus side of path:                     511 steps. Energy=    -295.0335421       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.0253819  3.0154         -294.0100169  1.0235         -295.0335421  12.764  10.650   8.072   9.787
        Known (#11)                                             Known (#14)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -290.3650447 0.15493        -290.2101152  7.2968        -297.5068749  15.902  15.159   1.956  40.399
   7     -297.5068749  1.6986        -295.8082762 0.15498E-02    -295.8098260   6.149   6.077   7.236  10.917
  11     -295.8098260  3.9360        -291.8738691 0.37205        -292.2459201   6.731   5.367   2.536  31.151
   1     -292.2459201  2.1708        -290.0751207  7.1206        -297.1957067  18.056  16.081   2.460  32.111
  10     -297.1957067 0.73046        -296.4652448 0.34132        -296.8065632   4.031   3.900  11.018   7.170
   6     -296.8065632 0.35135E-01    -296.7714286 0.25395        -297.0253819   5.003   4.878   7.308  10.809
  18     -297.0253819  3.0154        -294.0100169  1.0235        -295.0335421  12.764  10.650   8.072   9.787
   9     -295.0335421  2.9634        -292.0701546  4.9552        -297.0253819  10.840   9.657   4.903  16.113
   3     -297.0253819 0.35078        -296.6746032 0.69848        -297.3730826   4.144   3.967   9.033   8.746
   2     -297.3730826  4.4679        -292.9051817 0.28361        -293.1887923  11.408  10.229   3.049  25.912
   8     -293.1887923 0.35477E-02    -293.1852446  6.0988        -299.2840590   6.973   6.911   3.794  20.821
  12     -299.2840590 0.66482        -298.6192385 0.15052        -298.7697561   5.043   4.119  19.161   4.123
   5     -298.7697561  3.4428        -295.3269990  1.7034        -297.0304022   9.665   5.769   6.460  12.228

 Number of TS in the path       =     13
 Number of cycles               =      9

 Elapsed time=                                58.42
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             64416 time=          33.29 %= 57.0
 OPTIM> # of energy+gradient+Hessian calls=       878 time=           0.98 %=  1.7
