
 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 12:19:26 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>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -288.0992341     RMS force=    0.8674304212E-06
 OPTIM> Final energy  =    -289.2850897     RMS force=    0.8888630436E-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=     725.77    
 decide> The unconnected minima in the chain and their distances are:
     2        8.99     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 2_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.8867 Dev= 1.69% S= 11.15 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     527 steps. Energy=    -289.2850897       time=       0.44
 Minus side of path:                     494 steps. Energy=    -291.0115445       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.2850897  1.8974         -287.3877097  3.6238         -291.0115445   8.401   7.414   6.930  11.399
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1451.5    
 decide> The unconnected minima in the chain and their distances are:
     2        8.99     1 
 

 tryconnect> 700-iteration DNEB run for minima 1_S and 2_F using 20 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      26.53297705    
 Double-ended search iterations= 700 RMS= 0.6183 Dev= 3.83% S= 13.94 time= 8.22
 Following    2 images are candidates for TS:    7   16  
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):         61
 DNEB run yielded 2 true transition state(s) time=   1.90
 isnewts> transition state is the same as number        1 energy=     -287.3877096564
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     502 steps. Energy=    -288.6268076       time=       0.42
 Minus side of path:                     516 steps. Energy=    -291.6256272       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6268076  5.2944         -283.3324240  8.2932         -291.6256272  10.455   9.297   9.700   8.144
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     508 steps. Energy=    -291.0115445       time=       0.43
 Minus side of path:                     526 steps. Energy=    -289.2850897       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  3.6238         -287.3877097  1.8974         -289.2850897   8.401   7.414   6.924  11.410
        Known (#3)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1303.7    
 decide> The unconnected minima in the chain and their distances are:
     2        9.76     5     4        7.21     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 5_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.6557 Dev= 0.30% S= 11.16 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   1.15
 isnewts> transition state is the same as number        1 energy=     -287.3877096566
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 1_S and 4_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3908 Dev= 0.50% S= 7.55 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   1.23

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     508 steps. Energy=    -292.9909246       time=       0.42
 Minus side of path:                     492 steps. Energy=    -288.6490634       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246  4.5009         -288.4900242 0.15904         -288.6490634   7.339   6.936   3.542  22.301
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1172.8    
 decide> The unconnected minima in the chain and their distances are:
     2        9.95     7     7        5.71     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 2.5878 Dev= 0.65% S= 11.66 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   1.42
 isnewts> transition state is the same as number        1 energy=     -287.3877096564
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1401 Dev= 0.17% S= 5.79 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     514 steps. Energy=    -288.0992341       time=       0.43
 Minus side of path:                     539 steps. Energy=    -288.6490634       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341 0.80788         -287.2913534  1.3577         -288.6490634   6.655   5.713   4.234  18.657
        Known (#1)                                              Known (#7)
 Unconnected minimum 7 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1489.5    
 decide> The unconnected minima in the chain and their distances are:
     3       11.42     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 3_F using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 105 RMS= 1.0012 Dev= 0.95% S= 13.87 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     525 steps. Energy=    -289.9503353       time=       0.44
 Minus side of path:                     558 steps. Energy=    -289.4238327       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9503353  2.1143         -287.8360232  1.5878         -289.4238327  12.353   7.499  10.846   7.284
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     1078.0    
 decide> The unconnected minima in the chain and their distances are:
     2        9.20     8     8        6.68     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 1.2713 Dev= 0.85% S= 10.05 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     593 steps. Energy=    -301.8294941       time=       0.55
 Minus side of path:                     569 steps. Energy=    -289.2850897       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  14.690         -287.1391137  2.1460         -289.2850897  15.575  11.723   4.164  18.971
        *NEW* (Placed in 10)                                    Known (#2)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.8171 Dev= 0.28% S= 8.46 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.93

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     542 steps. Energy=    -288.0992341       time=       0.47
 Minus side of path:                     527 steps. Energy=    -289.4238327       time=       0.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  2.2748         -285.8244413  3.5994         -289.4238327   8.470   7.869   6.745  11.712
        Known (#1)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     820.90    
 decide> The unconnected minima in the chain and their distances are:
     3        9.36     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 9_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.1249 Dev= 0.79% S= 11.73 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         40
 DNEB run yielded 1 true transition state(s) time=   0.95

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     508 steps. Energy=    -291.0115445       time=       0.42
 Minus side of path:                     502 steps. Energy=    -291.0412270       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  4.0417         -286.9698393  4.0714         -291.0412270   7.263   5.871   7.905   9.993
        Known (#3)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     494.10    
 decide> The unconnected minima in the chain and their distances are:
    11        7.91     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 11_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.5793 Dev= 1.51% S= 8.61 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.12

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     530 steps. Energy=    -291.0412270       time=       0.45
 Minus side of path:                     445 steps. Energy=    -293.9834027       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  2.0621         -288.9791206  5.0043         -293.9834027   9.472   7.280   7.104  11.121
        Known (#11)                                             *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     707.11    
 decide> The unconnected minima in the chain and their distances are:
    12        8.91     8 
 

 tryconnect> 70-iteration DNEB run for minima 8_S and 12_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5005 Dev= 1.26% S= 9.62 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         41
 DNEB run yielded 1 true transition state(s) time=   0.83
 isnewts> transition state is the same as number       10 energy=     -288.9791205811
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     434 steps. Energy=    -293.9834027       time=       0.35
 Minus side of path:                     536 steps. Energy=    -291.0412270       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9834027  5.0043         -288.9791206  2.0621         -291.0412270   9.483   7.300   6.979  11.319
        Known (#12)                                             Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     903.23    
 decide> The unconnected minima in the chain and their distances are:
     3        9.67     8 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 8_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.6702 Dev= 1.11% S= 10.49 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     529 steps. Energy=    -291.0115445       time=       0.44
 Minus side of path:                     504 steps. Energy=    -293.3877298       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  2.3337         -288.6778713  4.7099         -293.3877298   9.800   7.546   7.182  10.999
        Known (#3)                                              *NEW* (Placed in 13)
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     948.07    
 decide> The unconnected minima in the chain and their distances are:
    11        9.82     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 11_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.4316 Dev= 0.85% S= 11.73 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     502 steps. Energy=    -291.0412270       time=       0.42
 Minus side of path:                     507 steps. Energy=    -289.4636869       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.4130         -286.6281907  2.8355         -289.4636869   7.091   6.737   5.337  14.801
        Known (#11)                                             *NEW* (Placed in 14)
 Unconnected minimum 14 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     712.51    
 decide> The unconnected minima in the chain and their distances are:
    14        8.93     7 
 

 tryconnect> 70-iteration DNEB run for minima 7_S and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.2064 Dev= 0.74% S= 11.30 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         63
 DNEB run yielded 1 true transition state(s) time=   1.27

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     531 steps. Energy=    -288.0992341       time=       0.45
 Minus side of path:                     513 steps. Energy=    -289.4238327       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  2.2748         -285.8244413  3.5994         -289.4238327   8.470   7.869   6.755  11.696
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     543.57    
 decide> The unconnected minima in the chain and their distances are:
     2        7.60    15    15        4.71     8 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.1114 Dev= 1.50% S= 8.30 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   1.07
 isnewts> transition state is the same as number        7 energy=     -287.1391136740
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 15 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     594 steps. Energy=    -301.8294941       time=       0.54
 Minus side of path:                     583 steps. Energy=    -289.2850897       time=       0.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  14.690         -287.1391137  2.1460         -289.2850897  15.726  11.936   3.741  21.116
        Known (#10)                                             Known (#2)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 8_S and 15_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.6372 Dev= 1.38% S= 5.10 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.85
 isnewts> transition state is the same as number       14 energy=     -285.8244413248
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     539 steps. Energy=    -288.0992341       time=       0.45
 Minus side of path:                     541 steps. Energy=    -289.4238327       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.0992341  2.2748         -285.8244413  3.5994         -289.4238327   8.471   7.870   6.721  11.754
        Known (#15)                                             Known (#16)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     631.40    
 decide> The unconnected minima in the chain and their distances are:
     3        8.05    16    16        4.79     9 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.9086 Dev= 2.08% S= 8.77 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.94
 isnewts> transition state is the same as number       12 energy=     -288.6778712980
 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:                     518 steps. Energy=    -293.3877298       time=       0.44
 Minus side of path:                     543 steps. Energy=    -291.0115445       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3877298  4.7099         -288.6778713  2.3337         -291.0115445   9.796   7.539   7.255  10.889
        Known (#13)                                             Known (#3)
 Alternative path found between members of the F set.

 checkpair> Energies of the minima in the pair     9   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 9_S and 16_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7488 Dev= 1.03% S= 7.55 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     513 steps. Energy=    -289.9503353       time=       0.43
 Minus side of path:                     547 steps. Energy=    -289.4238327       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.9503353  4.0000         -285.9503364  3.4735         -289.4238327   7.321   6.050   7.402  10.672
        Known (#8)                                              Known (#16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     633.17    
 decide> The unconnected minima in the chain and their distances are:
    11        8.59    15 
 

 tryconnect> 70-iteration DNEB run for minima 11_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0693 Dev= 1.17% S= 9.32 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   0.81
 isnewts> transition state is the same as number       13 energy=     -286.6281906845
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     499 steps. Energy=    -291.0412270       time=       0.41
 Minus side of path:                     523 steps. Energy=    -289.4636869       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.4130         -286.6281907  2.8355         -289.4636869   7.091   6.737   5.322  14.843
        Known (#11)                                             Known (#14)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 16 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     749.16    
 decide> The unconnected minima in the chain and their distances are:
    13        9.08    16 
 

 tryconnect> 70-iteration DNEB run for minima 13_F and 16_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0867 Dev= 0.65% S= 9.74 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.74
 isnewts> transition state is the same as number       12 energy=     -288.6778712980
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 16 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     783.26    
 decide> The unconnected minima in the chain and their distances are:
    14        9.22    15 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.7470 Dev= 1.87% S= 9.84 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     521 steps. Energy=    -289.4636869       time=       0.44
 Minus side of path:                     490 steps. Energy=    -289.2850897       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869  1.1441         -288.3195936 0.96550         -289.2850897   4.780   4.451   6.825  11.576
        Known (#14)                                             Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     877.86    
 decide> The unconnected minima in the chain and their distances are:
     2        7.60    15 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 15_S using 17 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 595 RMS= 0.2880 Dev= 6.63% S= 10.83 time= 5.97
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.08
 isnewts> transition state is the same as number        7 energy=     -287.1391136740
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     953.68    
 decide> The unconnected minima in the chain and their distances are:
    14        8.33     5     5        7.21     7 
 

 tryconnect> 70-iteration DNEB run for minima 5_U and 14_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7123 Dev= 0.50% S= 10.64 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.78

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     500 steps. Energy=    -289.3476273       time=       0.42
 Minus side of path:                     469 steps. Energy=    -291.6256272       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3476273  2.1344         -287.2132486  4.4124         -291.6256272   7.441   6.900   3.041  25.980
        *NEW* (Placed in 17)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 7_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.6286 Dev= 2.14% S= 7.86 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number       21 energy=     -287.2132486158
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     501 steps. Energy=    -291.6256272       time=       0.44
 Minus side of path:                     503 steps. Energy=    -289.3476273       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.6256272  4.4124         -287.2132486  2.1344         -289.3476273   7.442   6.902   3.031  26.061
        Known (#5)                                              Known (#17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 17 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     710.35    
 decide> The unconnected minima in the chain and their distances are:
     2        6.88    17     5        7.27     6 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4898 Dev= 0.13% S= 8.19 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.99
 isnewts> transition state is the same as number        1 energy=     -287.3877096564
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 5_U and 6_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 0.6993 Dev= 1.64% S= 7.75 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   1.06

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     493 steps. Energy=    -293.3661541       time=       0.48
 Minus side of path:                     465 steps. Energy=    -292.7098133       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.3661541 0.68407         -292.6820839 0.27729E-01     -292.7098133   6.812   6.661   6.274  12.592
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 19 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     758.76    
 decide> The unconnected minima in the chain and their distances are:
    14        7.20    17     4        7.28     7 
 

 tryconnect> 70-iteration DNEB run for minima 14_F and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7121 Dev= 0.02% S= 9.23 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.33

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     498 steps. Energy=    -291.0412270       time=       0.41
 Minus side of path:                     515 steps. Energy=    -289.4636869       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.4130         -286.6281907  2.8355         -289.4636869   7.091   6.737   5.338  14.800
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 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)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2909 Dev= 0.38% S= 7.54 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.92
 isnewts> transition state is the same as number        4 energy=     -288.4900241954
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 25 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     514 steps. Energy=    -288.6490634       time=       0.42
 Minus side of path:                     491 steps. Energy=    -292.9909246       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6490634 0.15904         -288.4900242  4.5009         -292.9909246   7.339   6.935   3.528  22.390
        Known (#7)                                              Known (#6)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 21 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     540.47    
 decide> The unconnected minima in the chain and their distances are:
    11        4.79    20    21        7.55     7 
 

 checkpair> Energies of the minima in the pair    11   20 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 11_F and 20_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0565 Dev= 0.88% S= 7.40 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.71

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     493 steps. Energy=    -291.0115445       time=       0.41
 Minus side of path:                     512 steps. Energy=    -291.0412270       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  4.0417         -286.9698393  4.0714         -291.0412270   7.263   5.871   7.907   9.991
        *NEW* (Placed in 22)                                    Known (#20)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_S and 21_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.4847 Dev= 1.37% S= 8.13 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.97
 isnewts> transition state is the same as number       21 energy=     -287.2132486158
 tryconnect> Will not repeat search for TS      1 same as TS     21
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 22 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     631.40    
 decide> The unconnected minima in the chain and their distances are:
     3        4.79    22    22        8.05     9 
 

 checkpair> Energies of the minima in the pair     3   22 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 3_F and 22_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.9616 Dev= 0.98% S= 7.64 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         39
 DNEB run yielded 1 true transition state(s) time=   0.88
 isnewts> transition state is the same as number        9 energy=     -286.9698392835
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 27 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     501 steps. Energy=    -291.0412270       time=       0.42
 Minus side of path:                     501 steps. Energy=    -291.0115445       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  4.0714         -286.9698393  4.0417         -291.0115445   7.263   5.871   7.908   9.990
        Known (#11)                                             Known (#3)
 Alternative path found between members of the F set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 22_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0019 Dev= 1.72% S= 8.76 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.97

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     526 steps. Energy=    -291.0115445       time=       0.44
 Minus side of path:                     497 steps. Energy=    -293.3877298       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0115445  2.3337         -288.6778713  4.7099         -293.3877298   9.800   7.545   7.175  11.010
        Known (#22)                                             *NEW* (Placed in 23)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 23 minima and 28 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     662.10    
 decide> The unconnected minima in the chain and their distances are:
    13        4.79    23    21        5.39    17    17        7.34     1 
 

 checkpair> Energies of the minima in the pair    13   23 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 13_F and 23_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.4135 Dev= 1.18% S= 7.55 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 29 ...
 Plus  side of path:                     363 steps. Energy=    -298.3792414       time=       0.28
 Minus side of path:                     381 steps. Energy=    -299.4148390       time=       0.30

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.3792414  1.4442         -296.9350336  2.4798         -299.4148390   4.644   4.428   7.074  11.168
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 17_U and 21_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0525 Dev= 0.01% S= 5.42 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 30 ...
 Plus  side of path:                     444 steps. Energy=    -289.3476273       time=       0.36
 Minus side of path:                     502 steps. Energy=    -289.4636869       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.3476273 0.37531E-02     -289.3438742 0.11981         -289.4636869   5.438   5.391   4.933  16.015
        Known (#17)                                             Known (#21)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.0060 Dev= 0.91% S= 7.93 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 31 ...
 Plus  side of path:                     512 steps. Energy=    -289.4636869       time=       0.43
 Minus side of path:                     492 steps. Energy=    -289.2850897       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869  1.1441         -288.3195936 0.96550         -289.2850897   4.780   4.451   6.826  11.573
        Known (#21)                                             *NEW* (Placed in 26)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 26 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     524.47    
 decide> The unconnected minima in the chain and their distances are:
    14        4.80    21    17        7.45     7 
 

 checkpair> Energies of the minima in the pair    14   21 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 14_F and 21_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 2.5990 Dev= 0.56% S= 7.68 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         75
 DNEB run yielded 1 true transition state(s) time=   1.31
 isnewts> transition state is the same as number        1 energy=     -287.3877096564
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 70-iteration DNEB run for minima 7_S and 17_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 2.1907 Dev= 0.37% S= 8.07 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         32
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number       21 energy=     -287.2132486158
 tryconnect> Will not repeat search for TS      1 same as TS     21
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 26 minima and 31 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     549.30    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    26    26        7.60     1 
 

 checkpair> Energies of the minima in the pair     2   26 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 26_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4719 Dev= 0.16% S= 7.42 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 32 ...
 Plus  side of path:                     516 steps. Energy=    -291.0412270       time=       0.43
 Minus side of path:                     520 steps. Energy=    -291.0115445       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -291.0412270  2.4023         -288.6389635  2.3726         -291.0115445  10.947   7.369  11.263   7.014
        Known (#20)                                             Known (#3)
 Unconnected minimum 20 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 26_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.7670 Dev= 1.58% S= 8.30 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   0.99

 >>>>>  Path run for ts 33 ...
 Plus  side of path:                     598 steps. Energy=    -301.8294941       time=       0.54
 Minus side of path:                     570 steps. Energy=    -289.2850897       time=       0.51

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  14.690         -287.1391137  2.1460         -289.2850897  15.578  11.729   4.152  19.026
        *NEW* (Placed in 27)                                    Known (#26)
 Unconnected minimum 27 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 27 minima and 33 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     544.56    
 decide> The unconnected minima in the chain and their distances are:
     5        7.85    19    18        3.94     6 
 

 tryconnect> 70-iteration DNEB run for minima 5_F and 19_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 1.8985 Dev= 1.61% S= 8.41 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   0.88
 isnewts> transition state is the same as number       23 energy=     -292.6820839068
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 34 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     450 steps. Energy=    -292.7098133       time=       0.36
 Minus side of path:                     480 steps. Energy=    -293.3661541       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.7098133 0.27729E-01     -292.6820839 0.68407         -293.3661541   6.812   6.661   6.274  12.591
        Known (#19)                                             Known (#18)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 6_S and 18_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0510 Dev= 0.28% S= 3.95 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.47

 >>>>>  Path run for ts 35 ...
 Plus  side of path:                     440 steps. Energy=    -292.9909246       time=       0.35
 Minus side of path:                     469 steps. Energy=    -293.3661541       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.9909246 0.14045E-01     -292.9768792 0.38927         -293.3661541   4.006   3.935   3.297  23.965
        Known (#6)                                              Known (#18)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 27 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     596.99    
 decide> The unconnected minima in the chain and their distances are:
     4        8.42    15 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 15_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 1.0010 Dev= 0.30% S= 9.81 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   1.09
 isnewts> transition state is the same as number        4 energy=     -288.4900241954
 tryconnect> Will not repeat search for TS      1 same as TS      4
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 27 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     612.29    
 decide> The unconnected minima in the chain and their distances are:
    17        8.49    15 
 

 tryconnect> 70-iteration DNEB run for minima 15_S and 17_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.6907 Dev= 0.81% S= 9.88 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.05
 isnewts> transition state is the same as number       14 energy=     -285.8244413248
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 27 minima and 35 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     633.17    
 decide> The unconnected minima in the chain and their distances are:
    20        8.59     1 
 

 tryconnect> 70-iteration DNEB run for minima 1_S and 20_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.6825 Dev= 1.16% S= 9.29 time= 0.09
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number       24 energy=     -286.6281906845
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 36 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     528 steps. Energy=    -289.4636869       time=       0.46
 Minus side of path:                     505 steps. Energy=    -291.0412270       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.4636869  2.8355         -286.6281907  4.4130         -291.0412270   7.091   6.737   5.326  14.832
        Known (#21)                                             Known (#20)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 27 minima and 36 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     634.26    
 decide> The unconnected minima in the chain and their distances are:
     4        8.59     6 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 6_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2901 Dev= 0.41% S= 8.74 time= 0.09
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 37 ...
 Plus  side of path:                     471 steps. Energy=    -288.6268076       time=       0.38
 Minus side of path:                     481 steps. Energy=    -292.9909246       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -288.6268076 0.15186         -288.4749498  4.5160         -292.9909246   8.816   8.593   3.930  20.101
        Known (#4)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   5     -288.0992341 0.80788        -287.2913534  1.3577        -288.6490634   6.655   5.713   4.234  18.657
   4     -288.6490634 0.15904        -288.4900242  4.5009        -292.9909246   7.339   6.936   3.542  22.301
  37     -292.9909246  4.5160        -288.4749498 0.15186        -288.6268076   8.816   8.593   3.930  20.101
   2     -288.6268076  5.2944        -283.3324240  8.2932        -291.6256272  10.455   9.297   9.700   8.144
  21     -291.6256272  4.4124        -287.2132486  2.1344        -289.3476273   7.441   6.900   3.041  25.980
  30     -289.3476273 0.37531E-02    -289.3438742 0.11981        -289.4636869   5.438   5.391   4.933  16.015
  24     -289.4636869  2.8355        -286.6281907  4.4130        -291.0412270   7.091   6.737   5.338  14.800
  32     -291.0412270  2.4023        -288.6389635  2.3726        -291.0115445  10.947   7.369  11.263   7.014
   1     -291.0115445  3.6238        -287.3877097  1.8974        -289.2850897   8.401   7.414   6.930  11.399

 Number of TS in the path       =      9
 Number of cycles               =     31

 Elapsed time=                                97.36
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             94122 time=          52.92 %= 54.4
 OPTIM> # of energy+gradient+Hessian calls=      2028 time=           2.30 %=  2.4
