
 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)@comp27.ch.
                 Created on  5/28/12 at 12:33:28 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -389.2335056     RMS force=    0.9313438436E-06
 OPTIM> Final energy  =    -389.1046918     RMS force=    0.8739094660E-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=    0.12925E+06
 decide> The unconnected minima in the chain and their distances are:
     2       50.56     1 
 

 tryconnect> 525-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 525 RMS= 0.0936 Dev= 4.74% S= 65.85 time= 10.65
 Following    2 images are candidates for TS:    7   13  
 Converged to TS (number of iterations):         36
 Converged to TS (number of iterations):        238
 DNEB run yielded 2 true transition state(s) time=  34.13

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     916 steps. Energy=    -388.4519192       time=       3.07
 Minus side of path:                     867 steps. Energy=    -388.3597135       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4519192 0.10894         -388.3429796 0.16734E-01     -388.3597135   0.984   0.981  39.266   3.693
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     886 steps. Energy=    -390.8389794       time=       2.84
 Minus side of path:                    1090 steps. Energy=    -394.7569784       time=       4.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.8389794  3.3186         -387.5203838  7.2366         -394.7569784  23.729  16.448  14.430  10.049
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     71038.    
 decide> The unconnected minima in the chain and their distances are:
     2       35.70     4     3       29.45     1 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 4_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4404380788    
 Double-ended search iterations= 350 RMS= 0.1467 Dev= 3.11% S= 42.47 time= 4.84
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         92
 DNEB run yielded 1 true transition state(s) time=   9.74

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     960 steps. Energy=    -388.4040839       time=       3.72
 Minus side of path:                     889 steps. Energy=    -388.2930478       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4040839 0.43554         -387.9685469 0.32450         -388.2930478  10.733  10.336   2.384  60.823
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0371 Dev= 0.30% S= 31.08 time= 3.14
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   6.73

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1050 steps. Energy=    -388.4519192       time=       3.23
 Minus side of path:                    1124 steps. Energy=    -389.2335056       time=       4.42

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4519192  2.2043         -386.2475829  2.9859         -389.2335056  32.790  29.514   4.085  35.492
        Known (#3)                                              Known (#1)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     40228.    
 decide> The unconnected minima in the chain and their distances are:
     2       18.21     7     8       32.46     4 
 

 tryconnect> 175-iteration DNEB run for minima 2_F and 7_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.2160 Dev= 0.38% S= 19.80 time= 1.26
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        201
 DNEB run yielded 1 true transition state(s) time=  17.44

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     952 steps. Energy=    -385.5152974       time=       2.24
 Minus side of path:                    1297 steps. Energy=    -393.9986034       time=       4.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5152974 0.12028E-01     -385.5032697  8.4953         -393.9986034  26.679  26.103   2.374  61.082
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 tryconnect> 315-iteration DNEB run for minima 4_S and 8_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.0548 Dev= 1.06% S= 35.18 time= 3.92
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   5.19

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     902 steps. Energy=    -388.2386015       time=       3.18
 Minus side of path:                    1000 steps. Energy=    -388.5796269       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2386015 0.87707         -387.3615291  1.2181         -388.5796269  14.127  13.006   2.084  69.586
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 12 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      3 missing connections, weight=     12406.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.40     9     9       16.02    12    11       18.55     4 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 9_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1706 Dev= 0.06% S= 12.55 time= 0.45
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        191
 DNEB run yielded 1 true transition state(s) time=  22.60

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     811 steps. Energy=    -395.8762699       time=       1.99
 Minus side of path:                     850 steps. Energy=    -393.9986034       time=       2.06

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -395.8762699  7.2655         -388.6107962  5.3878         -393.9986034  12.778  10.846  15.297   9.479
        *NEW* (Placed in 13)                                    Known (#10)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 9_U and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2520 Dev= 0.64% S= 18.45 time= 0.79
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         50
 DNEB run yielded 1 true transition state(s) time=   5.14

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     985 steps. Energy=    -388.6809028       time=       2.45
 Minus side of path:                     951 steps. Energy=    -385.4005012       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6809028  3.7916         -384.8893288 0.51117         -385.4005012  20.447  19.379   2.512  57.732
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 4_S and 11_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0338 Dev= 0.03% S= 18.67 time= 1.22
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   5.53

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1050 steps. Energy=    -388.2386015       time=       4.00
 Minus side of path:                     940 steps. Energy=    -388.4519192       time=       2.59

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2386015 0.70317         -387.5354327 0.91649         -388.4519192  21.724  18.872   3.275  44.275
        Known (#11)                                             Known (#3)
 Unconnected minimum 11 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      3 missing connections, weight=     3288.7    
 decide> The unconnected minima in the chain and their distances are:
     2        7.82    15    14        3.56     7     8       14.04    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1453 Dev= 0.11% S= 7.95 time= 0.19
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1050 steps. Energy=    -390.5554047       time=       4.38
 Minus side of path:                     923 steps. Energy=    -385.4120596       time=       3.88

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5554047  5.6209         -384.9345330 0.47753         -385.4120596  13.458  11.904   7.849  18.473
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 7_U and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0201 Dev= 0.02% S= 3.56 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     936 steps. Energy=    -388.6809028       time=       2.95
 Minus side of path:                     926 steps. Energy=    -388.4040839       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6809028 0.28912         -388.3917789 0.12305E-01     -388.4040839   3.643   3.560   3.025  47.938
        Known (#14)                                             Known (#7)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 8_U and 12_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.0852 Dev= 0.03% S= 14.12 time= 0.80
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   4.77
 isnewts> transition state is the same as number        3 energy=     -387.9685469479
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     959 steps. Energy=    -388.4040839       time=       3.70
 Minus side of path:                     928 steps. Energy=    -388.2930478       time=       3.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4040839 0.43554         -387.9685469 0.32450         -388.2930478  10.733  10.336   2.384  60.819
        Known (#7)                                              Known (#8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     4325.7    
 decide> The unconnected minima in the chain and their distances are:
     2        8.10    17    17        1.53    15    14       15.59    12 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.2162 Dev= 0.04% S= 8.24 time= 0.20
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         26
 DNEB run yielded 1 true transition state(s) time=   3.75
 isnewts> transition state is the same as number       10 energy=     -384.9345330391
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1075 steps. Energy=    -390.5554047       time=       3.32
 Minus side of path:                     964 steps. Energy=    -385.4120596       time=       2.64

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5554047  5.6209         -384.9345330 0.47753         -385.4120596  13.459  11.905   7.863  18.440
        Known (#16)                                             Known (#17)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 15_U and 17_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0124 Dev= 0.02% S= 1.53 time= 0.19
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   3.20

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     908 steps. Energy=    -385.4005012       time=       2.90
 Minus side of path:                     912 steps. Energy=    -385.4120596       time=       2.99

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4005012 0.24639E-01     -385.3758621 0.36197E-01     -385.4120596   1.536   1.526   2.960  48.991
        Known (#15)                                             Known (#17)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 12_S and 14_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.1323 Dev= 0.02% S= 15.65 time= 0.79
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         79
 DNEB run yielded 1 true transition state(s) time=   7.40

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     901 steps. Energy=    -388.5796269       time=       2.19
 Minus side of path:                     923 steps. Energy=    -388.6809028       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.5796269 0.42288E-01     -388.5373394 0.14356         -388.6809028  15.726  15.593   2.038  71.140
        Known (#12)                                             Known (#14)
 Unconnected minimum 14 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     955.23    
 decide> The unconnected minima in the chain and their distances are:
     2        7.82    15 
 

 tryconnect> 595-iteration DNEB run for minima 2_F and 15_S using 17 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 595 RMS= 0.0219 Dev= 4.44% S= 10.98 time= 13.95
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=   3.58
 isnewts> transition state is the same as number       10 energy=     -384.9345330391
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 17 minima and 15 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     1062.0    
 decide> The unconnected minima in the chain and their distances are:
     2        8.10    17 
 

 tryconnect> 630-iteration DNEB run for minima 2_F and 17_S using 18 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.9614210899    
 Double-ended search iterations= 630 RMS= 0.0716 Dev= 11.34% S= 12.50 time= 15.76
 Following    2 images are candidates for TS:    2   16  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   7.38

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                     845 steps. Energy=    -389.1046918       time=       3.16
 Minus side of path:                    1007 steps. Energy=    -390.5554047       time=       4.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -389.1046918 0.40270E-01     -389.0644215  1.4910         -390.5554047  13.830  12.858  10.500  13.809
        Known (#2)                                              Known (#16)

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1039 steps. Energy=    -390.5554047       time=       4.56
 Minus side of path:                     960 steps. Energy=    -385.4120596       time=       4.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.5554047  5.5869         -384.9684718 0.44359         -385.4120596  13.604  11.902   7.850  18.471
        Known (#16)                                             Known (#17)
 Alternative path found between members of the S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -389.2335056  2.9859        -386.2475829  2.2043        -388.4519192  32.790  29.514   4.085  35.492
   9     -388.4519192 0.91649        -387.5354327 0.70317        -388.2386015  21.724  18.872   3.275  44.275
   6     -388.2386015 0.87707        -387.3615291  1.2181        -388.5796269  14.127  13.006   2.084  69.586
  15     -388.5796269 0.42288E-01    -388.5373394 0.14356        -388.6809028  15.726  15.593   2.038  71.140
   8     -388.6809028  3.7916        -384.8893288 0.51117        -385.4005012  20.447  19.379   2.512  57.732
  14     -385.4005012 0.24639E-01    -385.3758621 0.36197E-01    -385.4120596   1.536   1.526   2.960  48.991
  10     -385.4120596 0.47753        -384.9345330  5.6209        -390.5554047  13.458  11.904   7.849  18.473
  16     -390.5554047  1.4910        -389.0644215 0.40270E-01    -389.1046918  13.830  12.858  10.500  13.809

 Number of TS in the path       =      8
 Number of cycles               =      8

 Elapsed time=                               312.15
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             95862 time=         130.57 %= 41.8
 OPTIM> # of energy+gradient+Hessian calls=      1189 time=           6.26 %=  2.0
