
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as     79
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     8
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp32.ch.
                 Created on  5/28/12 at 11:31:48 by user: wales       

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

 RDTITL> *
 RDTITL> No title read.

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

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

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

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

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

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

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

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

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

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -293.4804553     RMS force=    0.8685186689E-06
 OPTIM> Final energy  =    -290.8309941     RMS force=    0.9926336652E-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=     2621.4    
 decide> The unconnected minima in the chain and their distances are:
     2       13.79     1 
 

 tryconnect> 140-iteration DNEB run for minima 1_S and 2_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.7436 Dev= 0.89% S= 16.52 time= 0.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        155
 DNEB run yielded 1 true transition state(s) time=   2.78

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     530 steps. Energy=    -290.4140510       time=       0.41
 Minus side of path:                     515 steps. Energy=    -290.5582750       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4140510 0.21873         -290.1953212 0.36295         -290.5582750   5.902   5.721   7.268  10.870
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     2323.9    
 decide> The unconnected minima in the chain and their distances are:
     2        8.40     4     4       12.01     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 4_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 3.8091 Dev= 0.53% S= 8.82 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         74
 DNEB run yielded 1 true transition state(s) time=   1.22

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     483 steps. Energy=    -289.1965480       time=       0.37
 Minus side of path:                     547 steps. Energy=    -290.5582750       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1965480 0.13441E-01     -289.1831073  1.3752         -290.5582750   8.478   8.458   2.227  35.474
        *NEW* (Placed in 5)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6758 Dev= 1.26% S= 14.71 time= 0.17
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         84
 DNEB run yielded 1 true transition state(s) time=   1.38
 isnewts> transition state is the same as number        2 energy=     -289.1831073126
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 3 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     517 steps. Energy=    -289.1965480       time=       0.41
 Minus side of path:                     554 steps. Energy=    -290.5582750       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -289.1965480 0.13441E-01     -289.1831073  1.3752         -290.5582750   8.477   8.457   2.232  35.392
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     2547.7    
 decide> The unconnected minima in the chain and their distances are:
     2        9.96     3     5       11.60     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 3_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.3822 Dev= 0.32% S= 10.41 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.75
 isnewts> transition state is the same as number        1 energy=     -290.1953212295
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     501 steps. Energy=    -290.4140510       time=       0.38
 Minus side of path:                     557 steps. Energy=    -290.5582750       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.4140510 0.21873         -290.1953212 0.36295         -290.5582750   5.903   5.722   7.170  11.019
        Known (#3)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 5_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.8637 Dev= 1.02% S= 14.05 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   0.87

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     556 steps. Energy=    -293.5018926       time=       0.44
 Minus side of path:                     502 steps. Energy=    -292.2468093       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5018926  1.3054         -292.1964799 0.50329E-01     -292.2468093  11.021  10.887   2.575  30.678
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 7 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1535.5    
 decide> The unconnected minima in the chain and their distances are:
     2       11.25     6     7        4.80     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= 0.8685 Dev= 0.32% S= 12.62 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   0.76

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     547 steps. Energy=    -290.5582750       time=       0.44
 Minus side of path:                     586 steps. Energy=    -290.8309941       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  1.8459         -288.7123329  2.1187         -290.8309941  12.932   8.402   4.915  16.074
        Known (#4)                                              Known (#2)
 Unconnected minimum 4 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 7_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.7224 Dev= 1.20% S= 5.52 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     609 steps. Energy=    -293.2528373       time=       0.50
 Minus side of path:                     555 steps. Energy=    -293.5018926       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2528373  2.4327         -290.8201104  2.6818         -293.5018926  13.699  10.413   7.302  10.819
        *NEW* (Placed in 8)                                     Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     580.31    
 decide> The unconnected minima in the chain and their distances are:
     4        7.11     6     7        4.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.4486 Dev= 0.79% S= 8.02 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         78
 DNEB run yielded 1 true transition state(s) time=   1.27
 isnewts> transition state is the same as number        5 energy=     -292.1964798696
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     550 steps. Energy=    -293.5018926       time=       0.44
 Minus side of path:                     486 steps. Energy=    -292.2468093       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5018926  1.3054         -292.1964799 0.50329E-01     -292.2468093  11.021  10.887   2.574  30.689
        Known (#6)                                              Known (#7)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 7_U using 11 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 385 RMS= 0.0554 Dev= 1.29% S= 7.89 time= 2.33
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.72
 isnewts> transition state is the same as number        7 energy=     -290.8201104082
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     624 steps. Energy=    -293.2528373       time=       0.52
 Minus side of path:                     565 steps. Energy=    -293.5018926       time=       0.45

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2528373  2.4327         -290.8201104  2.6818         -293.5018926  13.700  10.423   7.233  10.922
        Known (#8)                                              Known (#6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     852.96    
 decide> The unconnected minima in the chain and their distances are:
     3        8.05     6     7        4.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.7458 Dev= 0.76% S= 8.92 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   0.78
 isnewts> transition state is the same as number        1 energy=     -290.1953212297
 tryconnect> Will not repeat search for TS      1 same as TS      1

 tryconnect> 700-iteration DNEB run for minima 1_S and 7_U using 20 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.2981058282    
 Double-ended search iterations= 700 RMS= 0.0134 Dev= 7.43% S= 8.83 time= 7.68
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.57
 isnewts> transition state is the same as number        7 energy=     -290.8201104081
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 8 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     1767.4    
 decide> The unconnected minima in the chain and their distances are:
     2        8.57     8     6       10.44     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 1.0209 Dev= 1.23% S= 10.93 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.18

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     515 steps. Energy=    -292.2468093       time=       0.41
 Minus side of path:                     501 steps. Energy=    -293.4804553       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2468093 0.37730         -291.8695069  1.6109         -293.4804553   4.289   3.858   6.109  12.931
        *NEW* (Placed in 9)                                     Known (#1)
 Unconnected minimum 9 found its way to S set.

 tryconnect> 105-iteration DNEB run for minima 1_S and 6_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2670 Dev= 0.77% S= 11.67 time= 0.17
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   0.64
 isnewts> transition state is the same as number        7 energy=     -290.8201104082
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 9 minima and 10 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     827.82    
 decide> The unconnected minima in the chain and their distances are:
     4        7.11     6     7        4.79     9 
 

 tryconnect> 560-iteration DNEB run for minima 4_F and 6_U using 16 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      57.91816136    
 Double-ended search iterations= 560 RMS= 0.4269 Dev= 2.35% S= 8.60 time= 4.78
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         89
 DNEB run yielded 1 true transition state(s) time=   1.52

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     640 steps. Energy=    -292.2468093       time=       0.55
 Minus side of path:                     512 steps. Energy=    -288.2280793       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -292.2468093  4.5618         -287.6850479 0.54303         -288.2280793  12.028  10.909   2.202  35.870
        Known (#7)                                              *NEW* (Placed in 10)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7    9 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 7_U and 9_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.8564 Dev= 1.81% S= 7.29 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.91

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     604 steps. Energy=    -293.2528373       time=       0.50
 Minus side of path:                     551 steps. Energy=    -293.5018926       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.2528373  2.4327         -290.8201104  2.6818         -293.5018926  13.699  10.414   7.300  10.822
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     689.72    
 decide> The unconnected minima in the chain and their distances are:
     2        7.11    11    12        4.79     6     7        4.79     9 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5169 Dev= 0.36% S= 8.21 time= 0.07
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   1.28

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     496 steps. Energy=    -293.4804553       time=       0.39
 Minus side of path:                     519 steps. Energy=    -293.2528373       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.4804553 0.70581         -292.7746415 0.47820         -293.2528373  11.596  11.194   1.897  41.636
        *NEW* (Placed in 13)                                    Known (#11)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     6   12 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 6_U and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      12.15506250    
 Double-ended search iterations= 70 RMS= 1.8854 Dev= 3.40% S= 7.29 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   0.74

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     609 steps. Energy=    -293.5018926       time=       0.50
 Minus side of path:                     519 steps. Energy=    -293.5018926       time=       0.41

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5018926  3.6150         -289.8869230  3.6150         -293.5018926   9.702   4.890  18.421   4.289
        Known (#6)                                              Known (#12)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair     7    9 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 7_U and 9_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= 0.5978 Dev= 3.46% S= 18.58 time= 2.56
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   1.16

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     558 steps. Energy=    -293.5018926       time=       0.45
 Minus side of path:                     536 steps. Energy=    -291.7359693       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.5018926  3.4748         -290.0270432  1.7089         -291.7359693  10.250   9.530   3.669  21.532
        Known (#12)                                             *NEW* (Placed in 14)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     739.34    
 decide> The unconnected minima in the chain and their distances are:
     4        8.57    12    13        4.80     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 1.3684 Dev= 1.73% S= 10.84 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   1.17

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     591 steps. Energy=    -290.5582750       time=       0.49
 Minus side of path:                     610 steps. Energy=    -292.2468093       time=       0.52

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  2.7176         -287.8406344  4.4062         -292.2468093  16.078  12.092   5.847  13.511
        *NEW* (Placed in 15)                                    Known (#9)
 Unconnected minimum 15 found its way to S set.

 checkpair> Energies of the minima in the pair     1   13 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 1_S and 13_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0737 Dev= 2.64% S= 7.26 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number        7 energy=     -290.8201104082
 tryconnect> Will not repeat search for TS      1 same as TS      7
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     110.32    
 decide> The unconnected minima in the chain and their distances are:
     4        4.80    15 
 

 checkpair> Energies of the minima in the pair     4   15 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 4_F and 15_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 70 RMS= 1.6666 Dev= 10.07% S= 7.45 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   1.08

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     550 steps. Energy=    -290.5582750       time=       0.44
 Minus side of path:                     579 steps. Energy=    -290.8309941       time=       0.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  1.8459         -288.7123329  2.1187         -290.8309941  12.932   8.402   4.914  16.077
        Known (#15)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     110.38    
 decide> The unconnected minima in the chain and their distances are:
     2        4.80    16 
 

 checkpair> Energies of the minima in the pair     2   16 are the same - checking distance ...

 tryconnect> 70-iteration DNEB run for minima 2_F and 16_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      11.02500000    
 Double-ended search iterations= 70 RMS= 2.0589 Dev= 5.06% S= 7.24 time= 0.07
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.82
 isnewts> transition state is the same as number        6 energy=     -288.7123328538
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 18 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     560 steps. Energy=    -290.5582750       time=       0.45
 Minus side of path:                     592 steps. Energy=    -290.8309941       time=       0.48

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  1.8459         -288.7123329  2.1187         -290.8309941  12.932   8.403   4.904  16.109
        Known (#4)                                              Known (#2)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     220.65    
 decide> The unconnected minima in the chain and their distances are:
     4        4.80    15 
 

 checkpair> Energies of the minima in the pair     4   15 are the same - checking distance ...

 tryconnect> 385-iteration DNEB run for minima 4_F and 15_S using 11 images  (DNEB attempt #2)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 385 RMS= 0.4093 Dev= 3.23% S= 10.02 time= 2.44
 Following    2 images are candidates for TS:    6   10  
 Converged to TS (number of iterations):         21
 Converged to TS (number of iterations):         31
 DNEB run yielded 2 true transition state(s) time=   1.34
 isnewts> transition state is the same as number       17 energy=     -288.7123328538
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     567 steps. Energy=    -290.8309941       time=       0.46
 Minus side of path:                     549 steps. Energy=    -290.5582750       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.8309941  2.6073         -288.2236622  2.3346         -290.5582750  11.811   9.456   7.258  10.885
        Known (#16)                                             Known (#4)

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     549 steps. Energy=    -290.5582750       time=       0.44
 Minus side of path:                     597 steps. Energy=    -290.8309941       time=       0.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -290.5582750  1.8459         -288.7123329  2.1187         -290.8309941  12.932   8.402   4.913  16.081
        Known (#15)                                             Known (#16)
 Alternative path found between members of the S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -293.4804553  1.6109        -291.8695069 0.37730        -292.2468093   4.289   3.858   6.109  12.931
  16     -292.2468093  4.4062        -287.8406344  2.7176        -290.5582750  16.078  12.092   5.847  13.511
  17     -290.5582750  1.8459        -288.7123329  2.1187        -290.8309941  12.932   8.402   4.914  16.077
  19     -290.8309941  2.6073        -288.2236622  2.3346        -290.5582750  11.811   9.456   7.258  10.885
   6     -290.5582750  1.8459        -288.7123329  2.1187        -290.8309941  12.932   8.402   4.915  16.074

 Number of TS in the path       =      5
 Number of cycles               =     13

 Elapsed time=                                65.36
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             77198 time=          39.32 %= 60.2
 OPTIM> # of energy+gradient+Hessian calls=      1222 time=           1.26 %=  1.9
