
 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    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
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)@comp34.ch.
                 Created on  5/28/12 at 12:45:32 by user: wales       

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

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 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>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

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


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -381.4721359     RMS force=    0.9165938109E-06
 OPTIM> Final energy  =    -382.2034186     RMS force=    0.9976630485E-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=     45557.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.72     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1886 Dev= 0.36% S= 41.65 time= 3.97
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        123
 DNEB run yielded 1 true transition state(s) time=  10.96

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1030 steps. Energy=    -382.9499490       time=       2.63
 Minus side of path:                    1550 steps. Energy=    -382.7781754       time=       8.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9499490  2.0716         -380.8783471  1.8998         -382.7781754  56.590  53.678   1.956  74.125
        *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=     39330.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.17     3     3       14.14     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 3_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0657 Dev= 0.36% S= 34.66 time= 3.27
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         86
 DNEB run yielded 1 true transition state(s) time=   8.10

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1529 steps. Energy=    -382.7781754       time=       7.37
 Minus side of path:                    1043 steps. Energy=    -382.9499490       time=       2.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7781754  1.8175         -380.9606720  1.9893         -382.9499490  56.490  53.693   1.945  74.564
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 3_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3730 Dev= 0.17% S= 18.72 time= 0.71
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.45

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1034 steps. Energy=    -381.4721359       time=       3.50
 Minus side of path:                    1024 steps. Energy=    -382.9439746       time=       2.83

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.4721359  2.3314         -379.1407164  3.8033         -382.9439746  17.762  10.655  20.030   7.239
        Known (#1)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 5 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     39172.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.96     5 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 5_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.3947 Dev= 0.94% S= 35.70 time= 3.94
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.69
 isnewts> transition state is the same as number        2 energy=     -380.9606720375
 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:                    1543 steps. Energy=    -382.7781754       time=       7.53
 Minus side of path:                    1044 steps. Energy=    -382.9499490       time=       2.72

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7781754  1.8175         -380.9606720  1.9893         -382.9499490  56.501  53.686   1.950  74.348
        Known (#4)                                              Known (#3)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     73412.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.17     3     3        7.42     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_U using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 805 RMS= 0.0195 Dev= 10.61% S= 40.07 time= 20.84
 Following    1 images are candidates for TS:   13  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.48
 isnewts> transition state is the same as number        2 energy=     -380.9606720373
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 70-iteration DNEB run for minima 3_U and 5_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0365 Dev= 0.01% S= 7.42 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.11

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     987 steps. Energy=    -382.9439746       time=       2.35
 Minus side of path:                    1013 steps. Energy=    -382.9736159       time=       2.28

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9439746 0.26719E-01     -382.9172558 0.56360E-01     -382.9736159   1.003   0.992  16.941   8.559
        Known (#5)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     38238.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.69     6 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 6_S using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0468 Dev= 0.66% S= 35.47 time= 3.90
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   8.36
 isnewts> transition state is the same as number        2 energy=     -380.9606720375
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     76476.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.69     6 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 6_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.4446187806E-01
 Double-ended search iterations= 805 RMS= 0.0282 Dev= 7.00% S= 41.70 time= 20.70
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         77
 DNEB run yielded 1 true transition state(s) time=   6.54
 isnewts> transition state is the same as number        2 energy=     -380.9606720373
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     78345.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.96     5 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 5_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2839103126    
 Double-ended search iterations= 805 RMS= 0.0255 Dev= 7.31% S= 42.84 time= 20.97
 Following    1 images are candidates for TS:   12  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   6.47
 isnewts> transition state is the same as number        2 energy=     -380.9606720374
 tryconnect> Will not repeat search for TS      1 same as TS      2
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     91114.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.72     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0343 Dev= 4.01% S= 47.55 time= 20.53
 Following    2 images are candidates for TS:    8   14  
 Converged to TS (number of iterations):         56
 Converged to TS (number of iterations):         42
 DNEB run yielded 2 true transition state(s) time=  12.68

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1124 steps. Energy=    -380.0234371       time=       3.49
 Minus side of path:                    1026 steps. Energy=    -381.4282510       time=       4.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0234371 0.66870         -379.3547362  2.0735         -381.4282510  41.497  39.475   1.809  80.165
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1036 steps. Energy=    -380.7879935       time=       4.09
 Minus side of path:                    1015 steps. Energy=    -382.1663989       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7879935  2.4441         -378.3438515  3.8225         -382.1663989  18.490  10.382  22.796   6.361
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     22540.    
 decide> The unconnected minima in the chain and their distances are:
     2        1.09    10     9       28.06     7     8        7.66     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 10_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0209 Dev= 0.07% S= 1.09 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=   3.89

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1008 steps. Energy=    -382.2034186       time=       4.09
 Minus side of path:                     950 steps. Energy=    -382.1663989       time=       2.74

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.2034186 0.60496E-01     -382.1429222 0.23477E-01     -382.1663989   1.105   1.090  16.193   8.954
        Known (#2)                                              Known (#10)
 Unconnected minimum 10 found its way to F set.

 tryconnect> 280-iteration DNEB run for minima 7_U and 9_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0942 Dev= 0.09% S= 28.40 time= 2.52
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   4.75

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     966 steps. Energy=    -380.0234371       time=       3.36
 Minus side of path:                    1048 steps. Energy=    -380.7727545       time=       3.37

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.0234371 0.53056E-01     -379.9703813 0.80237         -380.7727545  27.258  27.024   1.910  75.918
        Known (#7)                                              *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 1_S and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0249 Dev= 0.00% S= 7.66 time= 0.22
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   4.63

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1018 steps. Energy=    -381.4742424       time=       3.73
 Minus side of path:                    1002 steps. Energy=    -381.4721359       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.4742424 0.19943E-01     -381.4542995 0.17836E-01     -381.4721359   1.894   1.891   2.529  57.324
        *NEW* (Placed in 12)                                    Known (#1)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     378.13    
 decide> The unconnected minima in the chain and their distances are:
     9        1.57    11     8        7.21    12 
 

 tryconnect> 70-iteration DNEB run for minima 9_F and 11_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0079 Dev= 0.01% S= 1.57 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.92

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1018 steps. Energy=    -380.7727545       time=       3.39
 Minus side of path:                    1004 steps. Energy=    -380.7879935       time=       2.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.7727545 0.10401E-01     -380.7623536 0.25640E-01     -380.7879935   1.577   1.574   2.911  49.815
        Known (#11)                                             Known (#9)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 8_F and 12_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0346 Dev= 0.00% S= 7.21 time= 0.21
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         51
 DNEB run yielded 1 true transition state(s) time=   4.78

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                     991 steps. Energy=    -381.4742424       time=       2.83
 Minus side of path:                     975 steps. Energy=    -381.4282510       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.4742424 0.48669E-01     -381.4255732 0.26777E-02     -381.4282510   7.250   7.206   2.065  70.210
        Known (#12)                                             Known (#8)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  10     -381.4721359 0.17836E-01    -381.4542995 0.19943E-01    -381.4742424   1.894   1.891   2.529  57.324
  12     -381.4742424 0.48669E-01    -381.4255732 0.26777E-02    -381.4282510   7.250   7.206   2.065  70.210
   6     -381.4282510  2.0735        -379.3547362 0.66870        -380.0234371  41.497  39.475   1.809  80.165
   9     -380.0234371 0.53056E-01    -379.9703813 0.80237        -380.7727545  27.258  27.024   1.910  75.918
  11     -380.7727545 0.10401E-01    -380.7623536 0.25640E-01    -380.7879935   1.577   1.574   2.911  49.815
   7     -380.7879935  2.4441        -378.3438515  3.8225        -382.1663989  18.490  10.382  22.796   6.361
   8     -382.1663989 0.23477E-01    -382.1429222 0.60496E-01    -382.2034186   1.105   1.090  16.193   8.954

 Number of TS in the path       =      7
 Number of cycles               =     10

 Elapsed time=                               285.97
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            133924 time=         143.63 %= 50.2
 OPTIM> # of energy+gradient+Hessian calls=       824 time=           3.62 %=  1.3
