
 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> Constraint potential parameters read from file congeom.dat
 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)@comp31.ch.
                 Created on  5/28/12 at 10:37: 4 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
 fetchz> Using constraint potential for initial interpolation in each cycle
         with absolute distance change tolerance         0.30000
         extra distance before turning on constraint potential         0.17500
         constraint spring constant=       10.00000
         image distance spring constant=        1.00000
         repulsion factor between unconstrained atoms=      100.00000
         repulsion cutoff will be the minimum of         1.55000 and the shortest distance in the end points
         fraction for restoring true potential=        0.99000
         maximum separation of atoms in sequence for constraint=   218
         minimum separation of atoms in sequence for repulsion=     0
         maximum optimization steps for constrained potential=  300001
         initial # images for constrained potential, maximum, check interval=       3      75      25
         number of interpolation attempts and initial image increment=       2      12
         RMS gradient per image tolerance for constrained potential=        0.01000
         maximum optimization steps for constrained/real potential=      25
         maximum steps for relaxation after adding a new atom before backtrack=     200
         maximum number of constraints per atom=     6
         maximum energy per image for convergence during constraint potential phase=        0.1000000000
         interval for checking repulsive interactions=    10
         multiple of cutoff for repulsion neighbour list=        2.0000000000
         adding terms for constraint internal minima
         Minimum and Maximum image separations:         0.10000       10.00000
 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> Number of updates in qci=   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=    -301.8294941     RMS force=    0.9993255767E-06
 OPTIM> Final energy  =    -294.3377795     RMS force=    0.8418779654E-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 from interp function and dist, power=     3

 initialise> Interpolation metric value for minima 1 and 2 is      14.98382520    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     1657.1    
 decide> The unconnected minima in the chain and their distances are:
     2       11.82     1 
 

 tryconnect> Interpolation for minima 1_S and 2_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    44
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    146 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    171 steps, energy/image=    -283.4541750     RMS=1.609961067     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      2
 intlbfgs> DNEB for minima      1     2 dist=   14.99     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.5040 Dev= 2.91% S= 14.89 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         43
 DNEB run yielded 1 true transition state(s) time=   0.94

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     459 steps. Energy=    -301.3692368       time=       0.40
 Minus side of path:                     482 steps. Energy=    -293.1930863       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  9.0079         -292.3613490 0.83174         -293.1930863   7.286   6.346   4.871  16.219
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 checkperc> Increasing con cutoff atoms    37   38 from     0.50737E-02 to     0.50963E-02 ref=    0.98222    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     2263.5    
 decide> The unconnected minima in the chain and their distances are:
     2        9.07     4     3       11.47     1 
 

 tryconnect> Interpolation for minima 2_F and 4_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> Backtracking      1 steps, current active atoms=    67
 intlbfgs> switch on true potential at step    816 fraction=    0.990000 images=     3 time=       0.1
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    841 steps, energy/image=    -134.0945212     RMS=46.08246171     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      4
 intlbfgs> DNEB for minima      2     4 dist=   17.41     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.3505 Dev= 1.36% S= 11.34 time= 0.52
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   0.65

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     505 steps. Energy=    -294.3377795       time=       0.44
 Minus side of path:                     477 steps. Energy=    -294.8815593       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.3377795  4.5626         -289.7751466  5.1064         -294.8815593   9.392   6.127  13.571   5.821
        Known (#2)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.

 tryconnect> Interpolation for minima 1_S and 3_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    43
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -293.0862695     RMS=1.908459701     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number      3
 intlbfgs> DNEB for minima      1     3 dist=   14.42     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3153 Dev= 0.92% S= 12.88 time= 0.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   0.79

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     404 steps. Energy=    -301.8294941       time=       0.36
 Minus side of path:                     407 steps. Energy=    -301.5358130       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  1.0564         -300.7730982 0.76271         -301.5358130   3.958   3.760   7.983   9.896
        Known (#1)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     1215.0    
 decide> The unconnected minima in the chain and their distances are:
     5        6.27     4     3        9.88     6 
 

 tryconnect> Interpolation for minima 4_U and 5_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    69
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -287.5660321     RMS=3.747426959     images=   3
 intlbfgs> First  minimum number      4
 intlbfgs> Second minimum number      5
 intlbfgs> DNEB for minima      4     5 dist=   13.87     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      9.070294785    
 Double-ended search iterations= 140 RMS= 0.1616 Dev= 0.63% S= 6.34 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   0.72

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     505 steps. Energy=    -296.0657857       time=       0.46
 Minus side of path:                     481 steps. Energy=    -293.1930863       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.0657857  3.6130         -292.4527462 0.74034         -293.1930863   8.081   7.440   8.697   9.084
        *NEW* (Placed in 7)                                     Known (#4)
 Connection established between members of the U set.

 tryconnect> Interpolation for minima 3_U and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    53
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -220.8344412     RMS=23.45992124     images=   3
 intlbfgs> First  minimum number      3
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      3     6 dist=   17.80     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 175 RMS= 0.2656 Dev= 0.81% S= 11.10 time= 0.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         71
 DNEB run yielded 1 true transition state(s) time=   1.47

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     454 steps. Energy=    -301.3692368       time=       0.36
 Minus side of path:                     470 steps. Energy=    -298.2098652       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  4.0366         -297.3326118 0.87725         -298.2098652   9.415   8.700   3.651  21.636
        Known (#3)                                              *NEW* (Placed in 8)
 checkperc> Increasing con cutoff atoms     5    8 from     0.44555E-01 to     0.50155E-01 ref=     2.4190    
 checkperc> Increasing con cutoff atoms     7   10 from     0.67002E-01 to     0.73314E-01 ref=     2.8327    
 checkperc> Increasing con cutoff atoms     8   11 from     0.34855E-01 to     0.38289E-01 ref=     2.4480    
 checkperc> Increasing con cutoff atoms     9   10 from     0.19685E-01 to     0.25894E-01 ref=     2.1097    
 checkperc> Increasing con cutoff atoms    10   19 from     0.47964E-01 to     0.48845E-01 ref=     2.4299    
 checkperc> Increasing con cutoff atoms    10   20 from     0.10466     to     0.11194     ref=     2.5052    
 checkperc> Increasing con cutoff atoms    10   21 from     0.36731E-01 to     0.37202E-01 ref=     3.8149    
 checkperc> Increasing con cutoff atoms    12   14 from     0.22527E-02 to     0.24709E-02 ref=     1.3249    
 checkperc> Increasing con cutoff atoms    45   52 from     0.59567E-01 to     0.68711E-01 ref=     2.5138    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     1277.0    
 decide> The unconnected minima in the chain and their distances are:
     5        5.11     7     8       10.45     6 
 

 tryconnect> Interpolation for minima 5_F and 7_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    73
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     38 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     63 steps, energy/image=    -292.0614072     RMS=.3512358747     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      7
 intlbfgs> DNEB for minima      5     7 dist=   6.979     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.2960 Dev= 0.55% S= 5.54 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     414 steps. Energy=    -294.8815593       time=       0.33
 Minus side of path:                     455 steps. Energy=    -297.1314928       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -294.8815593 0.31948E-01     -294.8496117  2.2819         -297.1314928   4.010   3.653  27.126   2.912
        Known (#5)                                              *NEW* (Placed in 9)
 Unconnected minimum 9 found its way to F set.

 tryconnect> Interpolation for minima 6_S and 8_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    47
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     78 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    103 steps, energy/image=    -106.5686810     RMS=36.28300099     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      8
 intlbfgs> DNEB for minima      6     8 dist=   19.96     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.9604 Dev= 8.20% S= 13.00 time= 0.53
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=   5.44
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 9 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1227.0    
 decide> The unconnected minima in the chain and their distances are:
     9       10.69     6 
 

 tryconnect> Interpolation for minima 6_S and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    43
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     99 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    124 steps, energy/image=    -288.6475849     RMS=1.511342070     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      6     9 dist=   14.03     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 140 RMS= 0.4793 Dev= 1.29% S= 12.87 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         28
 DNEB run yielded 1 true transition state(s) time=   0.82

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     412 steps. Energy=    -301.5358130       time=       0.33
 Minus side of path:                     495 steps. Energy=    -297.5445508       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.5358130  10.107         -291.4287058  6.1158         -297.5445508  10.725   9.076  12.511   6.315
        Known (#6)                                              *NEW* (Placed in 10)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1301.7    
 decide> The unconnected minima in the chain and their distances are:
     5       10.91     6 
 

 tryconnect> Interpolation for minima 5_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    47
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     54 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     79 steps, energy/image=    -211.4225735     RMS=26.53630370     images=   3
 intlbfgs> First  minimum number      5
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      5     6 dist=   20.39     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 210 RMS= 0.3882 Dev= 0.96% S= 13.00 time= 0.76
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   0.69
 isnewts> transition state is the same as number        6 energy=     -294.8496116815
 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:                     499 steps. Energy=    -297.1314928       time=       0.41
 Minus side of path:                     425 steps. Energy=    -294.8815593       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.1314928  2.2819         -294.8496117 0.31948E-01     -294.8815593   4.009   3.653  27.135   2.911
        Known (#9)                                              Known (#5)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1517.0    
 decide> The unconnected minima in the chain and their distances are:
     2       11.48     6 
 

 tryconnect> Interpolation for minima 2_F and 6_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     80 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    105 steps, energy/image=    -175.4726665     RMS=44.29584348     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number      6
 intlbfgs> DNEB for minima      2     6 dist=   20.48     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 210 RMS= 0.7198 Dev= 2.30% S= 16.60 time= 0.75
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         46
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=   6.23

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     474 steps. Energy=    -301.3692368       time=       0.39
 Minus side of path:                     492 steps. Energy=    -300.7965359       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  5.1225         -296.2466972  4.5498         -300.7965359   9.447   6.163  13.350   5.918
        Known (#3)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     1140.2    
 decide> The unconnected minima in the chain and their distances are:
     9        3.48     7    11       10.30     6 
 

 tryconnect> Interpolation for minima 7_U and 9_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    75
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     23 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     48 steps, energy/image=    -292.9136972     RMS=.6641877615     images=   3
 intlbfgs> First  minimum number      7
 intlbfgs> Second minimum number      9
 intlbfgs> DNEB for minima      7     9 dist=   4.141     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.2166 Dev= 1.15% S= 3.59 time= 0.08
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     455 steps. Energy=    -297.1314928       time=       0.37
 Minus side of path:                     477 steps. Energy=    -296.0657857       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.1314928  1.3887         -295.7428095 0.32298         -296.0657857   3.754   3.480  19.346   4.083
        Known (#9)                                              Known (#7)
 Unconnected minimum 7 found its way to F set.

 tryconnect> Interpolation for minima 6_S and 11_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    58
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     79 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    104 steps, energy/image=    -288.8252815     RMS=1.845617301     images=   3
 intlbfgs> First  minimum number      6
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      6    11 dist=   14.38     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.3208 Dev= 3.15% S= 13.10 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   1.02

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     433 steps. Energy=    -301.5358130       time=       0.35
 Minus side of path:                     443 steps. Energy=    -301.8294941       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.5358130  4.8751         -296.6606649  5.1688         -301.8294941   9.020   5.834  14.315   5.519
        Known (#6)                                              *NEW* (Placed in 12)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     977.44    
 decide> The unconnected minima in the chain and their distances are:
    11        9.91    12 
 

 tryconnect> Interpolation for minima 11_F and 12_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    52
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -294.0773869     RMS=1.329401887     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima     11    12 dist=   12.99     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.3169 Dev= 1.41% S= 10.89 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=   3.17

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     444 steps. Energy=    -298.3900760       time=       0.36
 Minus side of path:                     448 steps. Energy=    -300.7965359       time=       0.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.3900760  1.3649         -297.0251631  3.7714         -300.7965359   9.409   8.661   3.384  23.348
        *NEW* (Placed in 13)                                    Known (#11)
 checkperc> Increasing con cutoff atoms    10   19 from     0.48845E-01 to     0.50335E-01 ref=     2.4299    
 checkperc> Increasing con cutoff atoms    10   20 from     0.11194     to     0.11476     ref=     2.5052    
 checkperc> Increasing con cutoff atoms    10   21 from     0.37202E-01 to     0.37965E-01 ref=     3.8149    
 Unconnected minimum 13 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 13 minima and 12 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1092.3    
 decide> The unconnected minima in the chain and their distances are:
    13       10.29    12 
 

 tryconnect> Interpolation for minima 12_S and 13_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    47
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     57 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     82 steps, energy/image=    -287.3913650     RMS=1.489031090     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     13
 intlbfgs> DNEB for minima     12    13 dist=   14.17     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 0.2814 Dev= 1.16% S= 11.86 time= 0.34
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        134
 DNEB run yielded 1 true transition state(s) time=   2.44

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     482 steps. Energy=    -301.0638251       time=       0.43
 Minus side of path:                     435 steps. Energy=    -294.8777503       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.0638251  7.8045         -293.2592998  1.6185         -294.8777503  14.929  14.385   4.060  19.457
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 checkperc> Increasing con cutoff atoms    70   74 from     0.43806E-02 to     0.44237E-02 ref=     2.3827    
 checkperc> Increasing con cutoff atoms     3    4 from     0.10773E-01 to     0.10825E-01 ref=     1.0453    
 checkperc> Increasing con cutoff atoms    67   69 from     0.66846E-01 to     0.69623E-01 ref=     2.6033    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1290.6    
 decide> The unconnected minima in the chain and their distances are:
     2       10.88    12 
 

 tryconnect> Interpolation for minima 2_F and 12_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    46
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     62 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     87 steps, energy/image=    -285.9054918     RMS=1.958395138     images=   3
 intlbfgs> First  minimum number      2
 intlbfgs> Second minimum number     12
 intlbfgs> DNEB for minima      2    12 dist=   13.33     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.6591 Dev= 1.44% S= 12.55 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         44
 DNEB run yielded 1 true transition state(s) time=   1.12

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     477 steps. Energy=    -300.7965359       time=       0.44
 Minus side of path:                     481 steps. Energy=    -292.5930852       time=       0.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  9.0271         -291.7694056 0.82368         -292.5930852   7.248   6.327   4.844  16.310
        Known (#11)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1305.1    
 decide> The unconnected minima in the chain and their distances are:
    11       10.91     1 
 

 tryconnect> Interpolation for minima 1_S and 11_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    51
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step    103 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    128 steps, energy/image=    -288.7028872     RMS=.8676521266     images=   3
 intlbfgs> First  minimum number      1
 intlbfgs> Second minimum number     11
 intlbfgs> DNEB for minima      1    11 dist=   13.12     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 105 RMS= 0.8501 Dev= 1.08% S= 13.14 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.76
 isnewts> transition state is the same as number        9 energy=     -296.2466972073
 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:                     465 steps. Energy=    -301.3692368       time=       0.38
 Minus side of path:                     500 steps. Energy=    -300.7965359       time=       0.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.3692368  5.1225         -296.2466972  4.5498         -300.7965359   9.448   6.170  13.082   6.039
        Known (#3)                                              Known (#11)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1425.6    
 decide> The unconnected minima in the chain and their distances are:
    16       11.24    12 
 

 tryconnect> Interpolation for minima 12_S and 16_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    41
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     82 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    107 steps, energy/image=    -287.3002828     RMS=1.813337235     images=   3
 intlbfgs> First  minimum number     12
 intlbfgs> Second minimum number     16
 intlbfgs> DNEB for minima     12    16 dist=   15.62     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 6.3787 Dev= 1.89% S= 13.51 time= 0.34
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):        204
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   5.07
 isnewts> transition state is the same as number       14 energy=     -291.7694056039
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     451 steps. Energy=    -298.8362245       time=       0.41
 Minus side of path:                     408 steps. Energy=    -301.8294941       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.8362245  4.0420         -294.7941981  7.0353         -301.8294941   7.036   6.031  15.742   5.018
        *NEW* (Placed in 17)                                    Known (#12)
 Unconnected minimum 17 found its way to S set.

 >>>>>  Path run for ts 17 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     478 steps. Energy=    -300.7965359       time=       0.46
 Minus side of path:                     485 steps. Energy=    -292.5930852       time=       0.43

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  9.0271         -291.7694056 0.82368         -292.5930852   7.261   6.345   4.530  17.438
        Known (#11)                                             Known (#16)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     1203.8    
 decide> The unconnected minima in the chain and their distances are:
    11       10.63    17 
 

 tryconnect> Interpolation for minima 11_F and 17_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     90 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    115 steps, energy/image=    -283.0616651     RMS=1.160670862     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     17
 intlbfgs> DNEB for minima     11    17 dist=   17.09     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 175 RMS= 0.3220 Dev= 1.44% S= 12.59 time= 0.55
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         37
 DNEB run yielded 1 true transition state(s) time=   0.84

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     425 steps. Energy=    -298.8362245       time=       0.34
 Minus side of path:                     397 steps. Energy=    -297.9141423       time=       0.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -298.8362245 0.93960         -297.8966276 0.17515E-01     -297.9141423   3.022   2.909   8.961   8.816
        Known (#17)                                             *NEW* (Placed in 18)
 checkperc> Increasing con cutoff atoms    21   30 from     0.46013E-01 to     0.51336E-01 ref=     2.4810    
 checkperc> Increasing con cutoff atoms    21   31 from     0.85356E-01 to     0.90601E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    37   38 from     0.50963E-02 to     0.60791E-02 ref=    0.98222    
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 18 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     996.92    
 decide> The unconnected minima in the chain and their distances are:
    11        9.98    18 
 

 tryconnect> Interpolation for minima 11_F and 18_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    50
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     50 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     75 steps, energy/image=    -197.5072783     RMS=22.61679954     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     11    18 dist=   17.84     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 175 RMS= 0.5764 Dev= 3.38% S= 13.03 time= 0.52
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         94
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=   3.13
 isnewts> transition state is the same as number       12 energy=     -297.0251630941
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number       16 energy=     -294.7941981021
 tryconnect> Try the path again for ts      2 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:                     459 steps. Energy=    -300.7965359       time=       0.41
 Minus side of path:                     446 steps. Energy=    -298.3900760       time=       0.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  3.7714         -297.0251631  1.3649         -298.3900760   9.409   8.661   3.381  23.366
        Known (#11)                                             Known (#13)
 Alternative path found between members of the F set.

 >>>>>  Path run for ts 20 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     441 steps. Energy=    -301.8294941       time=       0.36
 Minus side of path:                     454 steps. Energy=    -298.8362245       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -301.8294941  7.0353         -294.7941981  4.0420         -298.8362245   7.038   6.034  15.423   5.122
        Known (#12)                                             Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     1008.5    
 decide> The unconnected minima in the chain and their distances are:
    13       10.02    18 
 

 tryconnect> Interpolation for minima 13_F and 18_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     69 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     94 steps, energy/image=    -178.2465020     RMS=34.08092644     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     18
 intlbfgs> DNEB for minima     13    18 dist=   17.22     Attempts, images and iterations=     0     5   175
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 175 RMS= 0.3772 Dev= 2.79% S= 12.37 time= 0.53
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        121
 DNEB run yielded 1 true transition state(s) time=   2.14

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     487 steps. Energy=    -296.6837335       time=       0.40
 Minus side of path:                     473 steps. Energy=    -291.6422025       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.6837335  5.2379         -291.4457971 0.19641         -291.6422025   9.621   9.205   2.765  28.569
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 checkperc> Increasing con cutoff atoms    21   30 from     0.51336E-01 to     0.55371E-01 ref=     2.4810    
 checkperc> Increasing con cutoff atoms    21   31 from     0.90601E-01 to     0.97411E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    37   38 from     0.60791E-02 to     0.64371E-02 ref=    0.98222    
 checkperc> Increasing con cutoff atoms     8   10 from     0.57959E-02 to     0.60652E-02 ref=     1.4580    
 checkperc> Increasing con cutoff atoms    60   62 from     0.43114E-02 to     0.44017E-02 ref=    0.98066    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 20 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      2 missing connections, weight=     772.77    
 decide> The unconnected minima in the chain and their distances are:
    11        8.26    19    19        5.92    18 
 

 tryconnect> Interpolation for minima 11_F and 19_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    64
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     45 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     70 steps, energy/image=    -289.1986073     RMS=.8292137345     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     11    19 dist=   9.449     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 1.0064 Dev= 0.31% S= 9.38 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=   0.85
 isnewts> transition state is the same as number       16 energy=     -294.7941981021
 tryconnect> Will not repeat search for TS      1 same as TS     16

 tryconnect> Interpolation for minima 18_S and 19_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    71
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     16 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     41 steps, energy/image=    -291.8414744     RMS=1.374999013     images=   3
 intlbfgs> First  minimum number     18
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     18    19 dist=   13.83     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 140 RMS= 0.1918 Dev= 0.74% S= 6.25 time= 0.34
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   0.55

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     450 steps. Energy=    -296.6837335       time=       0.37
 Minus side of path:                     454 steps. Energy=    -297.9141423       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -296.6837335 0.69648         -295.9872512  1.9269         -297.9141423   6.901   5.922   5.980  13.210
        Known (#19)                                             Known (#18)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     841.70    
 decide> The unconnected minima in the chain and their distances are:
    13        9.43    19 
 

 tryconnect> Interpolation for minima 13_F and 19_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    54
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     88 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After    113 steps, energy/image=    -270.4493395     RMS=3.325342948     images=   3
 intlbfgs> First  minimum number     13
 intlbfgs> Second minimum number     19
 intlbfgs> DNEB for minima     13    19 dist=   20.19     Attempts, images and iterations=     0     6   210
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 210 RMS= 0.3687 Dev= 2.92% S= 12.51 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   0.59
 isnewts> transition state is the same as number       12 energy=     -297.0251630941
 tryconnect> Will not repeat search for TS      1 same as TS     12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 20 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     916.69    
 decide> The unconnected minima in the chain and their distances are:
    11        9.70    20 
 

 tryconnect> Interpolation for minima 11_F and 20_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    48
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     65 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     90 steps, energy/image=    -289.7903378     RMS=6.501450322     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     20
 intlbfgs> DNEB for minima     11    20 dist=   12.30     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.106813301    
 Double-ended search iterations= 105 RMS= 0.7620 Dev= 1.05% S= 10.77 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   0.81

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                     481 steps. Energy=    -297.9803654       time=       0.45
 Minus side of path:                     429 steps. Energy=    -297.7478871       time=       0.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9803654 0.31445         -297.6659152 0.81972E-01     -297.7478871   2.652   2.591   6.420  12.305
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 checkperc> Increasing con cutoff atoms    21   31 from     0.97411E-01 to     0.99454E-01 ref=     2.6078    
 checkperc> Increasing con cutoff atoms    37   38 from     0.64371E-02 to     0.70208E-02 ref=    0.98222    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 22 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      2 missing connections, weight=     622.27    
 decide> The unconnected minima in the chain and their distances are:
    11        5.33    22    21        7.77    19 
 

 tryconnect> Interpolation for minima 11_F and 22_U using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    74
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     42 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     67 steps, energy/image=    -296.7344258     RMS=.8768608035     images=   3
 intlbfgs> First  minimum number     11
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     11    22 dist=   6.693     Attempts, images and iterations=     0     2    70
 lbfgs> Final DNEB force constant      10.00000000    
 Double-ended search iterations= 70 RMS= 1.0021 Dev= 1.01% S= 5.76 time= 0.08
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=   0.58

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     454 steps. Energy=    -300.7965359       time=       0.37
 Minus side of path:                     463 steps. Energy=    -297.7478871       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -300.7965359  6.5750         -294.2215147  3.5264         -297.7478871   6.665   5.326  13.339   5.923
        Known (#11)                                             Known (#22)
 Unconnected minimum 22 found its way to F set.

 tryconnect> Interpolation for minima 19_S and 21_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    67
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     32 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     57 steps, energy/image=    -288.9547288     RMS=2.336971477     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     21
 intlbfgs> DNEB for minima     19    21 dist=   10.73     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      4.810170981    
 Double-ended search iterations= 105 RMS= 0.3634 Dev= 1.28% S= 8.82 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   1.05

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                     420 steps. Energy=    -297.9141423       time=       0.34
 Minus side of path:                     430 steps. Energy=    -295.3307936       time=       0.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9141423  3.0273         -294.8868738 0.44392         -295.3307936   6.216   5.817   4.985  15.846
        Known (#18)                                             *NEW* (Placed in 23)
 checkperc> Increasing con cutoff atoms    21   30 from     0.55371E-01 to     0.56475E-01 ref=     2.4810    
 checkperc> Increasing con cutoff atoms    21   31 from     0.99454E-01 to     0.11218     ref=     2.6078    
 checkperc> Increasing con cutoff atoms    28   31 from     0.19410E-01 to     0.21422E-01 ref=     2.0046    
 Unconnected minimum 23 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 23 minima and 25 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     476.18    
 decide> The unconnected minima in the chain and their distances are:
    22        7.80    19 
 

 tryconnect> Interpolation for minima 19_S and 22_F using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    65
 intlbfgs> Freezing     64 atoms
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     64 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     89 steps, energy/image=    -288.3113219     RMS=1.127601730     images=   3
 intlbfgs> First  minimum number     19
 intlbfgs> Second minimum number     22
 intlbfgs> DNEB for minima     19    22 dist=   13.48     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 140 RMS= 0.4960 Dev= 2.68% S= 8.97 time= 0.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   0.66

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     450 steps. Energy=    -297.9141423       time=       0.39
 Minus side of path:                     455 steps. Energy=    -293.9603013       time=       0.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -297.9141423  9.3164         -288.5977235  5.3626         -293.9603013  10.000   8.595  10.374   7.615
        Known (#18)                                             *NEW* (Placed in 24)
 Unconnected minimum 24 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 24 minima and 26 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with      1 missing connections, weight=     478.30    
 decide> The unconnected minima in the chain and their distances are:
    21        7.81    24 
 

 tryconnect> Interpolation for minima 21_F and 24_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    61
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     30 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     55 steps, energy/image=    -291.1446654     RMS=1.065648746     images=   3
 intlbfgs> First  minimum number     21
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     21    24 dist=   10.55     Attempts, images and iterations=     0     3   105
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.4761 Dev= 1.28% S= 7.98 time= 0.19
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   0.51

 >>>>>  Path run for ts 27 ...
 Plus  side of path:                     434 steps. Energy=    -293.9603013       time=       0.35
 Minus side of path:                     471 steps. Energy=    -295.1023918       time=       0.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9603013 0.20238E-01     -293.9400629  1.1623         -295.1023918   3.957   3.848   5.454  14.485
        Known (#24)                                             *NEW* (Placed in 25)
 Unconnected minimum 25 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 25 minima and 27 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     13 steps with      1 missing connections, weight=     529.80    
 decide> The unconnected minima in the chain and their distances are:
    22        8.08    24 
 

 tryconnect> Interpolation for minima 22_F and 24_S using 3 initial images  (interp attempt #1)  ...
 intlbfgs> Maximum number of steps for constraint potential phase is 300001
 intlbfgs> Total number of atoms moving less than threshold=    63
 intlbfgs> constrained potential finished, time=       0.0
 intlbfgs> switch on true potential at step     17 fraction=    0.990000 images=     3 time=       0.0
 intlbfgs> Allowing     25 further optimization steps
 intlbfgs> After     42 steps, energy/image=    -279.3769395     RMS=11.09529365     images=   3
 intlbfgs> First  minimum number     22
 intlbfgs> Second minimum number     24
 intlbfgs> DNEB for minima     22    24 dist=   14.77     Attempts, images and iterations=     0     4   140
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 140 RMS= 0.1491 Dev= 1.31% S= 8.27 time= 0.33
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=   0.56

 >>>>>  Path run for ts 28 ...
 Plus  side of path:                     428 steps. Energy=    -293.9603013       time=       0.34
 Minus side of path:                     470 steps. Energy=    -297.7478871       time=       0.38

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -293.9603013 0.28922         -293.6710802  4.0768         -297.7478871   8.337   8.084   4.216  18.736
        Known (#24)                                             Known (#22)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   3     -301.8294941  1.0564        -300.7730982 0.76271        -301.5358130   3.958   3.760   7.983   9.896
  11     -301.5358130  4.8751        -296.6606649  5.1688        -301.8294941   9.020   5.834  14.315   5.519
  16     -301.8294941  7.0353        -294.7941981  4.0420        -298.8362245   7.036   6.031  15.742   5.018
  18     -298.8362245 0.93960        -297.8966276 0.17515E-01    -297.9141423   3.022   2.909   8.961   8.816
  26     -297.9141423  9.3164        -288.5977235  5.3626        -293.9603013  10.000   8.595  10.374   7.615
  28     -293.9603013 0.28922        -293.6710802  4.0768        -297.7478871   8.337   8.084   4.216  18.736
  24     -297.7478871  3.5264        -294.2215147  6.5750        -300.7965359   6.665   5.326  13.339   5.923
   9     -300.7965359  4.5498        -296.2466972  5.1225        -301.3692368   9.447   6.163  13.350   5.918
   1     -301.3692368  9.0079        -292.3613490 0.83174        -293.1930863   7.286   6.346   4.871  16.219
   4     -293.1930863 0.74034        -292.4527462  3.6130        -296.0657857   8.081   7.440   8.697   9.084
  10     -296.0657857 0.32298        -295.7428095  1.3887        -297.1314928   3.754   3.480  19.346   4.083
   6     -297.1314928  2.2819        -294.8496117 0.31948E-01    -294.8815593   4.010   3.653  27.126   2.912
   2     -294.8815593  5.1064        -289.7751466  4.5626        -294.3377795   9.392   6.127  13.571   5.821

 Number of TS in the path       =     13
 Number of cycles               =     23

 Elapsed time=                                86.62
 OPTIM> # of energy calls=                         58 time=           0.03 %=  0.0
 OPTIM> # of energy+gradient calls=             66727 time=          37.99 %= 43.9
 OPTIM> # of energy+gradient+Hessian calls=      1941 time=           2.40 %=  2.8
